[(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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

C27H42N4O6 — CID 177380314

IUPAC[(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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)N1C[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H42N4O6/c1-16(2)9-23(26(35)29-21(14-32)12-19-7-8-28-25(19)34)30-27(36)37-15-22-5-6-24(33)31(22)13-20-11-17-3-4-18(20)10-17/h14,16-23H,3-13,15H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)/t17-,18+,19+,20-,21+,22+,23+/m1/s1
InChIKeyLYIYERPQBFVRLU-AULMYGDYSA-N
MW518.66 g/mol
LogP1.76
Rot. Bonds12

About [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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 177380314) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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 CID177380314
Molecular FormulaC27H42N4O6
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Name[(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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)N1C[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H42N4O6/c1-16(2)9-23(26(35)29-21(14-32)12-19-7-8-28-25(19)34)30-27(36)37-15-22-5-6-24(33)31(22)13-20-11-17-3-4-18(20)10-17/h14,16-23H,3-13,15H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)/t17-,18+,19+,20-,21+,22+,23+/m1/s1
InChIKeyLYIYERPQBFVRLU-AULMYGDYSA-N
XLogP1.76
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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 177380314) is [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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)N1C[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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 LYIYERPQBFVRLU-AULMYGDYSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-16(2)9-23(26(35)29-21(14-32)12-19-7-8-28-25(19)34)30-27(36)37-15-22-5-6-24(33)31(22)13-20-11-17-3-4-18(20)10-17/h14,16-23H,3-13,15H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)/t17-,18+,19+,20-,21+,22+,23+/m1/s1.
What are the key properties of [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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 518.66 g/mol, XLogP of 1.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-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 177380314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).