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

C34H60N6O5 — CID 58649946

IUPACN-[(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
SMILESCC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1CO)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C34H60N6O5/c1-23(2)28(37(7)33(45)29(34(3,4)5)35-30(42)25-14-8-9-17-36(25)6)21-38-18-11-15-26(38)31(43)40-20-12-16-27(40)32(44)39-19-10-13-24(39)22-41/h23-29,41H,8-22H2,1-7H3,(H,35,42)/t24-,25?,26-,27-,28+,29+/m0/s1
InChIKeyWDKVXVKTQPAFIB-OXBTXTLHSA-N
MW632.89 g/mol
LogP1.92
Rot. Bonds10

About 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

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 (PubChem CID 58649946) has the molecular formula C34H60N6O5 and a molecular weight of 632.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58649946
Molecular FormulaC34H60N6O5
Molecular Weight632.89 g/mol
Exact Mass632.46
IUPAC NameN-[(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
SMILESCC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1CO)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C34H60N6O5/c1-23(2)28(37(7)33(45)29(34(3,4)5)35-30(42)25-14-8-9-17-36(25)6)21-38-18-11-15-26(38)31(43)40-20-12-16-27(40)32(44)39-19-10-13-24(39)22-41/h23-29,41H,8-22H2,1-7H3,(H,35,42)/t24-,25?,26-,27-,28+,29+/m0/s1
InChIKeyWDKVXVKTQPAFIB-OXBTXTLHSA-N
XLogP1.92
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.89
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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,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
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
(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
(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
[(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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1CO)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WDKVXVKTQPAFIB-OXBTXTLHSA-N. The full InChI is InChI=1S/C34H60N6O5/c1-23(2)28(37(7)33(45)29(34(3,4)5)35-30(42)25-14-8-9-17-36(25)6)21-38-18-11-15-26(38)31(43)40-20-12-16-27(40)32(44)39-19-10-13-24(39)22-41/h23-29,41H,8-22H2,1-7H3,(H,35,42)/t24-,25?,26-,27-,28+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 632.89 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58649946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).