[(4,4-difluorocyclohexyl)-phenylmethyl] N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C27H37F2N3O5 — CID 162641714

IUPAC[(4,4-difluorocyclohexyl)-phenylmethyl] 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(c1ccccc1)C1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H37F2N3O5/c1-17(2)14-22(25(35)31-21(16-33)15-20-10-13-30-24(20)34)32-26(36)37-23(18-6-4-3-5-7-18)19-8-11-27(28,29)12-9-19/h3-7,16-17,19-23H,8-15H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21-,22-,23?/m0/s1
InChIKeyQMWZWHYKVZAETM-FDWBJODVSA-N
MW521.61 g/mol
LogP3.90
Rot. Bonds11

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

[(4,4-difluorocyclohexyl)-phenylmethyl] 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 162641714) has the molecular formula C27H37F2N3O5 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(4,4-difluorocyclohexyl)-phenylmethyl] 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[(4,4-difluorocyclohexyl)-phenylmethyl] 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 CID162641714
Molecular FormulaC27H37F2N3O5
Molecular Weight521.61 g/mol
Exact Mass521.27
IUPAC Name[(4,4-difluorocyclohexyl)-phenylmethyl] 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(c1ccccc1)C1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H37F2N3O5/c1-17(2)14-22(25(35)31-21(16-33)15-20-10-13-30-24(20)34)32-26(36)37-23(18-6-4-3-5-7-18)19-8-11-27(28,29)12-9-19/h3-7,16-17,19-23H,8-15H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21-,22-,23?/m0/s1
InChIKeyQMWZWHYKVZAETM-FDWBJODVSA-N
XLogP3.90
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4,4-difluorocyclohexyl)-phenylmethyl] 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 [(4,4-difluorocyclohexyl)-phenylmethyl] 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 162641714) is [(4,4-difluorocyclohexyl)-phenylmethyl] 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 [(4,4-difluorocyclohexyl)-phenylmethyl] 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 [(4,4-difluorocyclohexyl)-phenylmethyl] 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(c1ccccc1)C1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of [(4,4-difluorocyclohexyl)-phenylmethyl] 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 QMWZWHYKVZAETM-FDWBJODVSA-N. The full InChI is InChI=1S/C27H37F2N3O5/c1-17(2)14-22(25(35)31-21(16-33)15-20-10-13-30-24(20)34)32-26(36)37-23(18-6-4-3-5-7-18)19-8-11-27(28,29)12-9-19/h3-7,16-17,19-23H,8-15H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21-,22-,23?/m0/s1.
What are the key properties of [(4,4-difluorocyclohexyl)-phenylmethyl] N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
[(4,4-difluorocyclohexyl)-phenylmethyl] 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 521.61 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,4-difluorocyclohexyl)-phenylmethyl] 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 162641714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).