PR-924

CAT: 0926-RGC70979-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-RGC70979-01Size:10 mg

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CAS Number

1416709-79-9

Smiles

C1CSCN1C2=CC (=C (C=C2) [N+] (=O) [O-]) Br

Molecular Formula

C37H38N4O5

Molecular Weight

618.7 g/mol

Controlled

Chemical Information

PR-924

CAS Number	1416709-79-9
PubChem CID	92135659
IUPAC Name	N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide
Molecular Formula	C37H38N4O5
Molecular Weight	618.7
XLogP	4.5
Topological Polar Surface Area	133
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Heavy Atom Count	46
Formal Charge	0
Complexity	1200

SMILES

CC1=C(CC2=CC=CC=C12)C(=O)N[C@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[C@]6(CO6)C

InChI

InChI=1S/C37H38N4O5/c1-22-27-14-8-7-13-25(27)18-29(22)35(44)39-23(2)34(43)41-32(19-26-20-38-30-16-10-9-15-28(26)30)36(45)40-31(33(42)37(3)21-46-37)17-24-11-5-4-6-12-24/h4-16,20,23,31-32,38H,17-19,21H2,1-3H3,(H,39,44)(H,40,45)(H,41,43)/t23-,31+,32+,37-/m1/s1

InChIKey

ADBUEVSHEJICCM-LZNHGOJSSA-N

Chemical Structure

2D Structure

CAS: 1416709-79-9

CID: 92135659

Formula: C37H38N4O5

MW: 618.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	618.7
XLogP3	4.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	618.28422033
Monoisotopic Mass	618.28422033
Topological Polar Surface Area	133 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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