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

C31H35FN4O7 — CID 91080811

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-fluorobenzoate
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)c3ccc(F)cc3)cc12
InChIInChI=1S/C31H35FN4O7/c1-17(2)13-24(36-30(40)25-15-21-22(34-25)5-4-6-27(21)42-3)29(39)35-23(14-19-11-12-33-28(19)38)26(37)16-43-31(41)18-7-9-20(32)10-8-18/h4-10,15,17,19,23-24,34H,11-14,16H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1
InChIKeyUUKGLZPXHPVYPL-IGKWTDBASA-N
MW594.64 g/mol
LogP2.90
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] 4-fluorobenzoate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-fluorobenzoate (PubChem CID 91080811) has the molecular formula C31H35FN4O7 and a molecular weight of 594.64 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] 4-fluorobenzoate.

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] 4-fluorobenzoate
PubChem CID91080811
Molecular FormulaC31H35FN4O7
Molecular Weight594.64 g/mol
Exact Mass594.25
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] 4-fluorobenzoate
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)c3ccc(F)cc3)cc12
InChIInChI=1S/C31H35FN4O7/c1-17(2)13-24(36-30(40)25-15-21-22(34-25)5-4-6-27(21)42-3)29(39)35-23(14-19-11-12-33-28(19)38)26(37)16-43-31(41)18-7-9-20(32)10-8-18/h4-10,15,17,19,23-24,34H,11-14,16H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1
InChIKeyUUKGLZPXHPVYPL-IGKWTDBASA-N
XLogP2.90
TPSA155.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 52.90
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] 4-fluorobenzoate 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] 4-fluorobenzoate?
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] 4-fluorobenzoate (CID 91080811) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-fluorobenzoate.
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] 4-fluorobenzoate?
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] 4-fluorobenzoate 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)c3ccc(F)cc3)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] 4-fluorobenzoate?
The InChIKey is UUKGLZPXHPVYPL-IGKWTDBASA-N. The full InChI is InChI=1S/C31H35FN4O7/c1-17(2)13-24(36-30(40)25-15-21-22(34-25)5-4-6-27(21)42-3)29(39)35-23(14-19-11-12-33-28(19)38)26(37)16-43-31(41)18-7-9-20(32)10-8-18/h4-10,15,17,19,23-24,34H,11-14,16H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/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-oxopyrrolidin-3-yl]butyl] 4-fluorobenzoate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-fluorobenzoate has a molecular weight of 594.64 g/mol, XLogP of 2.90, 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] 4-fluorobenzoate is sourced from PubChem (CID 91080811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).