(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H35N5O6 — CID 175424475

IUPAC(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CC3CCNC3=O)C(O)C(=O)NC3CC3)cc12
InChIInChI=1S/C31H35N5O6/c1-42-26-8-4-7-22-21(26)15-24(34-22)31(41)36-16-19-6-3-2-5-17(19)14-25(36)29(39)35-23(13-18-11-12-32-28(18)38)27(37)30(40)33-20-9-10-20/h2-8,15,18,20,23,25,27,34,37H,9-14,16H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t18?,23-,25-,27?/m0/s1
InChIKeyUUZOCEHMAIJAAF-GKKKCCOCSA-N
MW573.65 g/mol
LogP1.39
Rot. Bonds9

About (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 175424475) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID175424475
Molecular FormulaC31H35N5O6
Molecular Weight573.65 g/mol
Exact Mass573.26
IUPAC Name(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CC3CCNC3=O)C(O)C(=O)NC3CC3)cc12
InChIInChI=1S/C31H35N5O6/c1-42-26-8-4-7-22-21(26)15-24(34-22)31(41)36-16-19-6-3-2-5-17(19)14-25(36)29(39)35-23(13-18-11-12-32-28(18)38)27(37)30(40)33-20-9-10-20/h2-8,15,18,20,23,25,27,34,37H,9-14,16H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t18?,23-,25-,27?/m0/s1
InChIKeyUUZOCEHMAIJAAF-GKKKCCOCSA-N
XLogP1.39
TPSA152.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166936759
methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166840652
(2S,4S)-N-[(1R,2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 162396226
(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 171530313
methyl 2-[[6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carbonyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 166745021
N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 159548540
2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-methyl-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-8-oxa-2-azaspiro[4.5]decane-3-carboxamide
CID 167229915
(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 162396189
(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 163638625
(1S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-(methylideneamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 170187467
(2S)-2-[[(2S,4S)-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoyl cyanide
CID 172510954
(2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 166892906

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 175424475) is (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc2[nH]c(C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CC3CCNC3=O)C(O)C(=O)NC3CC3)cc12.
What is the InChIKey of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UUZOCEHMAIJAAF-GKKKCCOCSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-42-26-8-4-7-22-21(26)15-24(34-22)31(41)36-16-19-6-3-2-5-17(19)14-25(36)29(39)35-23(13-18-11-12-32-28(18)38)27(37)30(40)33-20-9-10-20/h2-8,15,18,20,23,25,27,34,37H,9-14,16H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t18?,23-,25-,27?/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 573.65 g/mol, XLogP of 1.39, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 175424475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).