2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide

C31H43NO3 — CID 142041257

IUPAC2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide
SMILESCC(C)(C)C(CCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C31H43NO3/c1-31(2,3)29(16-10-15-24-11-6-4-7-12-24)30(34)32-27(22-33)21-25-17-19-28(20-18-25)35-23-26-13-8-5-9-14-26/h4,6-7,11-12,17-20,22,26-27,29H,5,8-10,13-16,21,23H2,1-3H3,(H,32,34)/t27-,29?/m0/s1
InChIKeyRUASESPKAZVNOT-BVOOQYFDSA-N
MW477.69 g/mol
LogP6.56
Rot. Bonds12

About 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide

2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide (PubChem CID 142041257) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide
PubChem CID142041257
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide
SMILESCC(C)(C)C(CCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C31H43NO3/c1-31(2,3)29(16-10-15-24-11-6-4-7-12-24)30(34)32-27(22-33)21-25-17-19-28(20-18-25)35-23-26-13-8-5-9-14-26/h4,6-7,11-12,17-20,22,26-27,29H,5,8-10,13-16,21,23H2,1-3H3,(H,32,34)/t27-,29?/m0/s1
InChIKeyRUASESPKAZVNOT-BVOOQYFDSA-N
XLogP6.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide?
The IUPAC name of 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide (CID 142041257) is 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide.
What is the SMILES notation for 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide?
The canonical SMILES for 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide is CC(C)(C)C(CCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide?
The InChIKey is RUASESPKAZVNOT-BVOOQYFDSA-N. The full InChI is InChI=1S/C31H43NO3/c1-31(2,3)29(16-10-15-24-11-6-4-7-12-24)30(34)32-27(22-33)21-25-17-19-28(20-18-25)35-23-26-13-8-5-9-14-26/h4,6-7,11-12,17-20,22,26-27,29H,5,8-10,13-16,21,23H2,1-3H3,(H,32,34)/t27-,29?/m0/s1.
What are the key properties of 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide?
2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide has a molecular weight of 477.69 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide is sourced from PubChem (CID 142041257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).