[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C27H44N4O6 — CID 177376901

IUPAC[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H44N4O6/c1-18(2)14-23(26(35)29-21(16-32)15-20-10-12-28-25(20)34)30-27(36)37-17-22-8-9-24(33)31(22)13-11-19-6-4-3-5-7-19/h16,18-23H,3-15,17H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)/t20-,21-,22-,23-/m0/s1
InChIKeyOTOHULAORGPNQX-MLCQCVOFSA-N
MW520.67 g/mol
LogP2.30
Rot. Bonds13

About [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 177376901) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID177376901
Molecular FormulaC27H44N4O6
Molecular Weight520.67 g/mol
Exact Mass520.33
IUPAC Name[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H44N4O6/c1-18(2)14-23(26(35)29-21(16-32)15-20-10-12-28-25(20)34)30-27(36)37-17-22-8-9-24(33)31(22)13-11-19-6-4-3-5-7-19/h16,18-23H,3-15,17H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)/t20-,21-,22-,23-/m0/s1
InChIKeyOTOHULAORGPNQX-MLCQCVOFSA-N
XLogP2.30
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 177376901) is [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is OTOHULAORGPNQX-MLCQCVOFSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-18(2)14-23(26(35)29-21(16-32)15-20-10-12-28-25(20)34)30-27(36)37-17-22-8-9-24(33)31(22)13-11-19-6-4-3-5-7-19/h16,18-23H,3-15,17H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)/t20-,21-,22-,23-/m0/s1.
What are the key properties of [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 2.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 177376901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).