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

C31H43N5O7 — CID 156882202

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate
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)[C@H]3CCCCN3C)cc12
InChIInChI=1S/C31H43N5O7/c1-18(2)14-23(35-30(40)24-16-20-21(33-24)8-7-10-27(20)42-4)29(39)34-22(15-19-11-12-32-28(19)38)26(37)17-43-31(41)25-9-5-6-13-36(25)3/h7-8,10,16,18-19,22-23,25,33H,5-6,9,11-15,17H2,1-4H3,(H,32,38)(H,34,39)(H,35,40)/t19-,22-,23-,25+/m0/s1
InChIKeyUWRJGCBBIUGOJR-ZVEUQFOJSA-N
MW597.71 g/mol
LogP1.93
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] (2R)-1-methylpiperidine-2-carboxylate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate (PubChem CID 156882202) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 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] (2R)-1-methylpiperidine-2-carboxylate.

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] (2R)-1-methylpiperidine-2-carboxylate
PubChem CID156882202
Molecular FormulaC31H43N5O7
Molecular Weight597.71 g/mol
Exact Mass597.32
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] (2R)-1-methylpiperidine-2-carboxylate
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)[C@H]3CCCCN3C)cc12
InChIInChI=1S/C31H43N5O7/c1-18(2)14-23(35-30(40)24-16-20-21(33-24)8-7-10-27(20)42-4)29(39)34-22(15-19-11-12-32-28(19)38)26(37)17-43-31(41)25-9-5-6-13-36(25)3/h7-8,10,16,18-19,22-23,25,33H,5-6,9,11-15,17H2,1-4H3,(H,32,38)(H,34,39)(H,35,40)/t19-,22-,23-,25+/m0/s1
InChIKeyUWRJGCBBIUGOJR-ZVEUQFOJSA-N
XLogP1.93
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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] (2R)-1-methylpiperidine-2-carboxylate?
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] (2R)-1-methylpiperidine-2-carboxylate (CID 156882202) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate.
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] (2R)-1-methylpiperidine-2-carboxylate?
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] (2R)-1-methylpiperidine-2-carboxylate 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)[C@H]3CCCCN3C)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] (2R)-1-methylpiperidine-2-carboxylate?
The InChIKey is UWRJGCBBIUGOJR-ZVEUQFOJSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-18(2)14-23(35-30(40)24-16-20-21(33-24)8-7-10-27(20)42-4)29(39)34-22(15-19-11-12-32-28(19)38)26(37)17-43-31(41)25-9-5-6-13-36(25)3/h7-8,10,16,18-19,22-23,25,33H,5-6,9,11-15,17H2,1-4H3,(H,32,38)(H,34,39)(H,35,40)/t19-,22-,23-,25+/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] (2R)-1-methylpiperidine-2-carboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 1.93, 13 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-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate is sourced from PubChem (CID 156882202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).