butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate

C29H40N2O6 — CID 70075608

IUPACbutyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCCC
InChIInChI=1S/C29H40N2O6/c1-3-5-17-36-28(34)30-24(19-22-13-9-7-10-14-22)26(32)21-27(33)25(20-23-15-11-8-12-16-23)31-29(35)37-18-6-4-2/h7-16,24-26,32H,3-6,17-21H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-,26+/m0/s1
InChIKeyZLYNFOFIAGBPIF-KKUQBAQOSA-N
MW512.65 g/mol
LogP4.58
Rot. Bonds16

About butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate

butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate (PubChem CID 70075608) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate
PubChem CID70075608
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Namebutyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCCC
InChIInChI=1S/C29H40N2O6/c1-3-5-17-36-28(34)30-24(19-22-13-9-7-10-14-22)26(32)21-27(33)25(20-23-15-11-8-12-16-23)31-29(35)37-18-6-4-2/h7-16,24-26,32H,3-6,17-21H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-,26+/m0/s1
InChIKeyZLYNFOFIAGBPIF-KKUQBAQOSA-N
XLogP4.58
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 161451328
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
CID 70243931
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
CID 91309503
butyl 3-amino-4-phenylbutanoate
CID 147090513
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate?
The IUPAC name of butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate (CID 70075608) is butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate is CCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCCC.
What is the InChIKey of butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate?
The InChIKey is ZLYNFOFIAGBPIF-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-3-5-17-36-28(34)30-24(19-22-13-9-7-10-14-22)26(32)21-27(33)25(20-23-15-11-8-12-16-23)31-29(35)37-18-6-4-2/h7-16,24-26,32H,3-6,17-21H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-,26+/m0/s1.
What are the key properties of butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate?
butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 4.58, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate is sourced from PubChem (CID 70075608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).