benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate

C35H48N4O9 — CID 142006130

IUPACbenzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CO)CC(O)C(C)C(=O)NCCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48N4O9/c1-6-13-27(39-34(46)48-35(3,4)5)33(45)37-21-29(42)38-26(22-40)20-28(41)23(2)32(44)36-19-18-30(43)47-31(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h6-12,14-17,23,26-28,31,40-41H,1,13,18-22H2,2-5H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)/t23?,26-,27?,28?/m1/s1
InChIKeyJQHONSKDTIFUOY-QZYOWKSKSA-N
MW668.79 g/mol
LogP2.28
Rot. Bonds18

About benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate

benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate (PubChem CID 142006130) has the molecular formula C35H48N4O9 and a molecular weight of 668.79 g/mol. Its IUPAC name is benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate
PubChem CID142006130
Molecular FormulaC35H48N4O9
Molecular Weight668.79 g/mol
Exact Mass668.34
IUPAC Namebenzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CO)CC(O)C(C)C(=O)NCCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48N4O9/c1-6-13-27(39-34(46)48-35(3,4)5)33(45)37-21-29(42)38-26(22-40)20-28(41)23(2)32(44)36-19-18-30(43)47-31(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h6-12,14-17,23,26-28,31,40-41H,1,13,18-22H2,2-5H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)/t23?,26-,27?,28?/m1/s1
InChIKeyJQHONSKDTIFUOY-QZYOWKSKSA-N
XLogP2.28
TPSA192.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate 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

tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate
CID 59396016
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]propanoate
CID 18037041
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18032481
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate
CID 18050436
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate?
The IUPAC name of benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate (CID 142006130) is benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate.
What is the SMILES notation for benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate?
The canonical SMILES for benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate is C=CCC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CO)CC(O)C(C)C(=O)NCCC(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate?
The InChIKey is JQHONSKDTIFUOY-QZYOWKSKSA-N. The full InChI is InChI=1S/C35H48N4O9/c1-6-13-27(39-34(46)48-35(3,4)5)33(45)37-21-29(42)38-26(22-40)20-28(41)23(2)32(44)36-19-18-30(43)47-31(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h6-12,14-17,23,26-28,31,40-41H,1,13,18-22H2,2-5H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)/t23?,26-,27?,28?/m1/s1.
What are the key properties of benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate?
benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate has a molecular weight of 668.79 g/mol, XLogP of 2.28, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 142006130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).