(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

C39H61N5O7 — CID 21031697

IUPAC(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
SMILESCOC(=O)CC(OC(=O)C1CCCN1C(=O)C1CCCN1CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C39H61N5O7/c1-26(2)31(42(7)37(48)34(39(3,4)5)40-35(46)28-18-12-13-21-41(28)6)25-43-22-14-19-29(43)36(47)44-23-15-20-30(44)38(49)51-32(24-33(45)50-8)27-16-10-9-11-17-27/h9-11,16-17,26,28-32,34H,12-15,18-25H2,1-8H3,(H,40,46)
InChIKeyVMCVHHOUVOVMEC-UHFFFAOYSA-N
MW711.95 g/mol
LogP3.79
Rot. Bonds13

About (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

(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 (PubChem CID 21031697) has the molecular formula C39H61N5O7 and a molecular weight of 711.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21031697
Molecular FormulaC39H61N5O7
Molecular Weight711.95 g/mol
Exact Mass711.46
IUPAC Name(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
SMILESCOC(=O)CC(OC(=O)C1CCCN1C(=O)C1CCCN1CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C39H61N5O7/c1-26(2)31(42(7)37(48)34(39(3,4)5)40-35(46)28-18-12-13-21-41(28)6)25-43-22-14-19-29(43)36(47)44-23-15-20-30(44)38(49)51-32(24-33(45)50-8)27-16-10-9-11-17-27/h9-11,16-17,26,28-32,34H,12-15,18-25H2,1-8H3,(H,40,46)
InChIKeyVMCVHHOUVOVMEC-UHFFFAOYSA-N
XLogP3.79
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.95
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

[(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
[(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
(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
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
(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-(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)CC(OC(=O)C1CCCN1C(=O)C1CCCN1CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VMCVHHOUVOVMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N5O7/c1-26(2)31(42(7)37(48)34(39(3,4)5)40-35(46)28-18-12-13-21-41(28)6)25-43-22-14-19-29(43)36(47)44-23-15-20-30(44)38(49)51-32(24-33(45)50-8)27-16-10-9-11-17-27/h9-11,16-17,26,28-32,34H,12-15,18-25H2,1-8H3,(H,40,46).
What are the key properties of (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?
(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 has a molecular weight of 711.95 g/mol, XLogP of 3.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21031697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).