[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate

C31H39N5O7 — CID 164544465

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate
SMILESC=C/N=C(\C=C)C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C31H39N5O7/c1-6-21(32-7-2)31(41)43-17-26(37)23(15-19-10-9-13-33-28(19)38)35-29(39)24(14-18(3)4)36-30(40)25-16-20-22(34-25)11-8-12-27(20)42-5/h6-8,11-12,16,18-19,23-24,34H,1-2,9-10,13-15,17H2,3-5H3,(H,33,38)(H,35,39)(H,36,40)/b32-21+/t19-,23-,24-/m0/s1
InChIKeyQOOLATCTNFMJDD-QVQAMYCNSA-N
MW593.68 g/mol
LogP2.60
Rot. Bonds15

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate (PubChem CID 164544465) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate
PubChem CID164544465
Molecular FormulaC31H39N5O7
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate
SMILESC=C/N=C(\C=C)C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C31H39N5O7/c1-6-21(32-7-2)31(41)43-17-26(37)23(15-19-10-9-13-33-28(19)38)35-29(39)24(14-18(3)4)36-30(40)25-16-20-22(34-25)11-8-12-27(20)42-5/h6-8,11-12,16,18-19,23-24,34H,1-2,9-10,13-15,17H2,3-5H3,(H,33,38)(H,35,39)(H,36,40)/b32-21+/t19-,23-,24-/m0/s1
InChIKeyQOOLATCTNFMJDD-QVQAMYCNSA-N
XLogP2.60
TPSA168.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate
CID 164544254
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-pyridin-2-yloxybutan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 164544407
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 1-cyanocyclohexane-1-carboxylate
CID 167142267
N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577
N-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
N-[(2S)-1-[[(2S)-4-(difluoromethoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166170236
[(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate
CID 11628550
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-phenylacetate
CID 162396326
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate
CID 164544035

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate (CID 164544465) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate is C=C/N=C(\C=C)C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate?
The InChIKey is QOOLATCTNFMJDD-QVQAMYCNSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-6-21(32-7-2)31(41)43-17-26(37)23(15-19-10-9-13-33-28(19)38)35-29(39)24(14-18(3)4)36-30(40)25-16-20-22(34-25)11-8-12-27(20)42-5/h6-8,11-12,16,18-19,23-24,34H,1-2,9-10,13-15,17H2,3-5H3,(H,33,38)(H,35,39)(H,36,40)/b32-21+/t19-,23-,24-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate has a molecular weight of 593.68 g/mol, XLogP of 2.60, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate is sourced from PubChem (CID 164544465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).