[(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C39H63N5O5 — CID 58650393

IUPAC[(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCC[C@@H](OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C39H63N5O5/c1-9-17-33(28-18-11-10-12-19-28)49-38(48)31-22-16-25-44(31)36(46)30-21-15-24-43(30)26-32(27(2)3)42(8)37(47)34(39(4,5)6)40-35(45)29-20-13-14-23-41(29)7/h10-12,18-19,27,29-34H,9,13-17,20-26H2,1-8H3,(H,40,45)/t29?,30-,31-,32+,33+,34+/m0/s1
InChIKeySGKMGYXUYMFYGK-ODELZXFESA-N
MW681.96 g/mol
LogP5.02
Rot. Bonds13

About [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

[(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 58650393) has the molecular formula C39H63N5O5 and a molecular weight of 681.96 g/mol. Its IUPAC name is [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID58650393
Molecular FormulaC39H63N5O5
Molecular Weight681.96 g/mol
Exact Mass681.48
IUPAC Name[(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCC[C@@H](OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C39H63N5O5/c1-9-17-33(28-18-11-10-12-19-28)49-38(48)31-22-16-25-44(31)36(46)30-21-15-24-43(30)26-32(27(2)3)42(8)37(47)34(39(4,5)6)40-35(45)29-20-13-14-23-41(29)7/h10-12,18-19,27,29-34H,9,13-17,20-26H2,1-8H3,(H,40,45)/t29?,30-,31-,32+,33+,34+/m0/s1
InChIKeySGKMGYXUYMFYGK-ODELZXFESA-N
XLogP5.02
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(3-methoxy-3-oxo-1-phenylpropyl) 1-[1-[2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 21031697
[(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 58650429
(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58822427
1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 59721808
cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 59234274
N-[1-[[(2S)-1-[(2S)-2-(2-carbamoylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 71099024
(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58822430
N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58649946
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylic acid
CID 59234261
N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58650492
N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5R)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58822323
N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58650174

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 58650393) is [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CCC[C@@H](OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is SGKMGYXUYMFYGK-ODELZXFESA-N. The full InChI is InChI=1S/C39H63N5O5/c1-9-17-33(28-18-11-10-12-19-28)49-38(48)31-22-16-25-44(31)36(46)30-21-15-24-43(30)26-32(27(2)3)42(8)37(47)34(39(4,5)6)40-35(45)29-20-13-14-23-41(29)7/h10-12,18-19,27,29-34H,9,13-17,20-26H2,1-8H3,(H,40,45)/t29?,30-,31-,32+,33+,34+/m0/s1.
What are the key properties of [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
[(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 681.96 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58650393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).