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NPI64

CAT: 0013-GTR19209513-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209513-01Size:25 mg
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Description
NPI64
CAS Number
1482494-72-3
Smiles
[Na+].CC (C) C[C@H] (NC (=O) [C@H] (Cc1cccc2ccccc12) NC (=O) OCc1ccccc1) C (=O) N[C@@H] (C[C@@H]1CCNC1=O) [C@@H] (O) S ([O-]) (=O) =O
Molecular Formula
C34H41N4NaO9S
Molecular Weight
704.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CAS Number1482494-72-3
PubChem CID72546034
IUPAC Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
Molecular FormulaC34H41N4NaO9S
Molecular Weight704.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count49
Formal Charge0
Complexity1210
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4.[Na+]
InChI
InChI=1S/C34H42N4O9S.Na/c1-21(2)17-27(31(40)37-29(33(42)48(44,45)46)19-25-15-16-35-30(25)39)36-32(41)28(38-34(43)47-20-22-9-4-3-5-10-22)18-24-13-8-12-23-11-6-7-14-26(23)24;/h3-14,21,25,27-29,33,42H,15-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)(H,38,43)(H,44,45,46);/q;+1/p-1/t25-,27-,28-,29-,33?;/m0./s1
InChIKey
HZWPPSQBEYHPTK-FUIXSDNHSA-M
Chemical Structure
2D Structure
2D structure of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CAS: 1482494-72-3
CID: 72546034
Formula: C34H41N4NaO9S
MW: 704.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass704.24919435
Monoisotopic Mass704.24919435
Topological Polar Surface Area211 Ų
Heavy Atom Count49
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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