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

C31H35N5O7S — CID 165112492

IUPAC(2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)NS(=O)(=O)C3CC3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C31H35N5O7S/c1-17(2)13-24(33-27(37)23-14-19-21(32-23)9-6-10-26(19)43-3)29(39)36-16-31(20-7-4-5-8-22(20)34-30(31)40)15-25(36)28(38)35-44(41,42)18-11-12-18/h4-10,14,17-18,24-25,32H,11-13,15-16H2,1-3H3,(H,33,37)(H,34,40)(H,35,38)/t24-,25-,31-/m0/s1
InChIKeyBVWIQNCSGOQKNP-WBXFWKJNSA-N
MW621.72 g/mol
LogP2.42
Rot. Bonds9

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

(2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 165112492) has the molecular formula C31H35N5O7S and a molecular weight of 621.72 g/mol. Its IUPAC name is (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID165112492
Molecular FormulaC31H35N5O7S
Molecular Weight621.72 g/mol
Exact Mass621.23
IUPAC Name(2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)NS(=O)(=O)C3CC3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C31H35N5O7S/c1-17(2)13-24(33-27(37)23-14-19-21(32-23)9-6-10-26(19)43-3)29(39)36-16-31(20-7-4-5-8-22(20)34-30(31)40)15-25(36)28(38)35-44(41,42)18-11-12-18/h4-10,14,17-18,24-25,32H,11-13,15-16H2,1-3H3,(H,33,37)(H,34,40)(H,35,38)/t24-,25-,31-/m0/s1
InChIKeyBVWIQNCSGOQKNP-WBXFWKJNSA-N
XLogP2.42
TPSA166.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 165112492) is (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)NS(=O)(=O)C3CC3)C(=O)Nc3ccccc34)cc12.
What is the InChIKey of (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is BVWIQNCSGOQKNP-WBXFWKJNSA-N. The full InChI is InChI=1S/C31H35N5O7S/c1-17(2)13-24(33-27(37)23-14-19-21(32-23)9-6-10-26(19)43-3)29(39)36-16-31(20-7-4-5-8-22(20)34-30(31)40)15-25(36)28(38)35-44(41,42)18-11-12-18/h4-10,14,17-18,24-25,32H,11-13,15-16H2,1-3H3,(H,33,37)(H,34,40)(H,35,38)/t24-,25-,31-/m0/s1.
What are the key properties of (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 621.72 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-N-cyclopropylsulfonyl-1'-[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 165112492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).