benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate

C33H40N4O5 — CID 71560186

IUPACbenzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate
SMILESCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NCc1ccc(OC)cc1
InChIInChI=1S/C33H40N4O5/c1-34-31(38)20-17-28(22-25-10-5-3-6-11-25)37-32(39)30(36-23-26-15-18-29(41-2)19-16-26)14-9-21-35-33(40)42-24-27-12-7-4-8-13-27/h3-8,10-13,15-20,28,30,36H,9,14,21-24H2,1-2H3,(H,34,38)(H,35,40)(H,37,39)/b20-17+/t28-,30+/m1/s1
InChIKeyUZNFOWMAWBYYON-XWFBTERMSA-N
MW572.71 g/mol
LogP3.89
Rot. Bonds16

About benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate

benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate (PubChem CID 71560186) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate
PubChem CID71560186
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Namebenzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate
SMILESCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NCc1ccc(OC)cc1
InChIInChI=1S/C33H40N4O5/c1-34-31(38)20-17-28(22-25-10-5-3-6-11-25)37-32(39)30(36-23-26-15-18-29(41-2)19-16-26)14-9-21-35-33(40)42-24-27-12-7-4-8-13-27/h3-8,10-13,15-20,28,30,36H,9,14,21-24H2,1-2H3,(H,34,38)(H,35,40)(H,37,39)/b20-17+/t28-,30+/m1/s1
InChIKeyUZNFOWMAWBYYON-XWFBTERMSA-N
XLogP3.89
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate with MolForge

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Related Compounds

benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 71717699
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate
CID 90188955
benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 71720127
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722076
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate (CID 71560186) is benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate is CNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NCc1ccc(OC)cc1.
What is the InChIKey of benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate?
The InChIKey is UZNFOWMAWBYYON-XWFBTERMSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-34-31(38)20-17-28(22-25-10-5-3-6-11-25)37-32(39)30(36-23-26-15-18-29(41-2)19-16-26)14-9-21-35-33(40)42-24-27-12-7-4-8-13-27/h3-8,10-13,15-20,28,30,36H,9,14,21-24H2,1-2H3,(H,34,38)(H,35,40)(H,37,39)/b20-17+/t28-,30+/m1/s1.
What are the key properties of benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate?
benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 3.89, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 71560186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).