[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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

C26H42N4O6 — CID 177376870

IUPAC[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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)OCC1CC(=O)N(CC2CCCCC2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C26H42N4O6/c1-17(2)10-22(25(34)28-21(15-31)12-20-8-9-27-24(20)33)29-26(35)36-16-19-11-23(32)30(14-19)13-18-6-4-3-5-7-18/h15,17-22H,3-14,16H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)/t19?,20-,21-,22-/m0/s1
InChIKeyVGSWJDSJKKUBMQ-JTGDWONASA-N
MW506.64 g/mol
LogP1.77
Rot. Bonds12

About [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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

[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 177376870) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 CID177376870
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Name[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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)OCC1CC(=O)N(CC2CCCCC2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C26H42N4O6/c1-17(2)10-22(25(34)28-21(15-31)12-20-8-9-27-24(20)33)29-26(35)36-16-19-11-23(32)30(14-19)13-18-6-4-3-5-7-18/h15,17-22H,3-14,16H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)/t19?,20-,21-,22-/m0/s1
InChIKeyVGSWJDSJKKUBMQ-JTGDWONASA-N
XLogP1.77
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 51.77
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 [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 177376870) is [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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)OCC1CC(=O)N(CC2CCCCC2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 VGSWJDSJKKUBMQ-JTGDWONASA-N. The full InChI is InChI=1S/C26H42N4O6/c1-17(2)10-22(25(34)28-21(15-31)12-20-8-9-27-24(20)33)29-26(35)36-16-19-11-23(32)30(14-19)13-18-6-4-3-5-7-18/h15,17-22H,3-14,16H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)/t19?,20-,21-,22-/m0/s1.
What are the key properties of [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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?
[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 506.64 g/mol, XLogP of 1.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-5-oxopyrrolidin-3-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 177376870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).