[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate

C28H36N4O7 — CID 143139062

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C3CC3)cc12
InChIInChI=1S/C28H36N4O7/c1-15(2)11-21(32-27(36)22-13-18-19(30-22)5-4-6-24(18)38-3)26(35)31-20(12-17-9-10-29-25(17)34)23(33)14-39-28(37)16-7-8-16/h4-6,13,15-17,20-21,30H,7-12,14H2,1-3H3,(H,29,34)(H,31,35)(H,32,36)/t17-,20-,21-/m0/s1
InChIKeyNJDKHIRBWKLHES-YYWHXJBOSA-N
MW540.62 g/mol
LogP1.85
Rot. Bonds13

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

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate (PubChem CID 143139062) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 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-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate
PubChem CID143139062
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C3CC3)cc12
InChIInChI=1S/C28H36N4O7/c1-15(2)11-21(32-27(36)22-13-18-19(30-22)5-4-6-24(18)38-3)26(35)31-20(12-17-9-10-29-25(17)34)23(33)14-39-28(37)16-7-8-16/h4-6,13,15-17,20-21,30H,7-12,14H2,1-3H3,(H,29,34)(H,31,35)(H,32,36)/t17-,20-,21-/m0/s1
InChIKeyNJDKHIRBWKLHES-YYWHXJBOSA-N
XLogP1.85
TPSA155.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate with MolForge

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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-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate (CID 143139062) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate.
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-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C3CC3)cc12.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate?
The InChIKey is NJDKHIRBWKLHES-YYWHXJBOSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-15(2)11-21(32-27(36)22-13-18-19(30-22)5-4-6-24(18)38-3)26(35)31-20(12-17-9-10-29-25(17)34)23(33)14-39-28(37)16-7-8-16/h4-6,13,15-17,20-21,30H,7-12,14H2,1-3H3,(H,29,34)(H,31,35)(H,32,36)/t17-,20-,21-/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-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate has a molecular weight of 540.62 g/mol, XLogP of 1.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 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-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate is sourced from PubChem (CID 143139062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).