(3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C32H37N5O7S — CID 165414261

IUPAC(3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N3C[C@]4(CC3C(=O)NS(=O)(=O)C3CC3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C32H37N5O7S/c1-18(2)14-25(36(3)29(39)24-15-20-22(33-24)10-7-11-27(20)44-4)30(40)37-17-32(21-8-5-6-9-23(21)34-31(32)41)16-26(37)28(38)35-45(42,43)19-12-13-19/h5-11,15,18-19,25-26,33H,12-14,16-17H2,1-4H3,(H,34,41)(H,35,38)/t25-,26?,32-/m0/s1
InChIKeyVGTHOZRXIRHREE-FUEJMLPXSA-N
MW635.74 g/mol
LogP2.76
Rot. Bonds9

About (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 165414261) has the molecular formula C32H37N5O7S and a molecular weight of 635.74 g/mol. Its IUPAC name is (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID165414261
Molecular FormulaC32H37N5O7S
Molecular Weight635.74 g/mol
Exact Mass635.24
IUPAC Name(3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N3C[C@]4(CC3C(=O)NS(=O)(=O)C3CC3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C32H37N5O7S/c1-18(2)14-25(36(3)29(39)24-15-20-22(33-24)10-7-11-27(20)44-4)30(40)37-17-32(21-8-5-6-9-23(21)34-31(32)41)16-26(37)28(38)35-45(42,43)19-12-13-19/h5-11,15,18-19,25-26,33H,12-14,16-17H2,1-4H3,(H,34,41)(H,35,38)/t25-,26?,32-/m0/s1
InChIKeyVGTHOZRXIRHREE-FUEJMLPXSA-N
XLogP2.76
TPSA157.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 70331170
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 90936717
4-methoxy-N-[(2S)-1-[[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 154702362
N-((1S)-1-(((1S)-1-Cyano-2-((3S)-2-oxopyrrolidin-3-YL)ethyl)carbamoyl)-3-methyl-butyl)-4-methoxy-1H-indole-2-carboxamide
CID 156907357
acs.jmedchem.1c00409_ST.42
CID 73034188
acs.jmedchem.1c00409_ST.68
CID 77826076
N-[(2S)-1-[[(2S)-5-(dimethylamino)-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 91001503
4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4912552
4-methoxy-N-[(2S)-1-[[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 70330988
N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 70331453
N-[(2S)-3-cyclohexyl-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 90858302
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] benzoate
CID 154702370

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 165414261) is (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N3C[C@]4(CC3C(=O)NS(=O)(=O)C3CC3)C(=O)Nc3ccccc34)cc12.
What is the InChIKey of (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is VGTHOZRXIRHREE-FUEJMLPXSA-N. The full InChI is InChI=1S/C32H37N5O7S/c1-18(2)14-25(36(3)29(39)24-15-20-22(33-24)10-7-11-27(20)44-4)30(40)37-17-32(21-8-5-6-9-23(21)34-31(32)41)16-26(37)28(38)35-45(42,43)19-12-13-19/h5-11,15,18-19,25-26,33H,12-14,16-17H2,1-4H3,(H,34,41)(H,35,38)/t25-,26?,32-/m0/s1.
What are the key properties of (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 635.74 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 165414261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).