benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C37H45N5O6 — CID 6478175

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N(C)c1ccccc1)CCC(N)=O
InChIInChI=1S/C37H45N5O6/c1-26(2)23-31(41-37(47)48-25-28-15-9-5-10-16-28)36(46)40-32(24-27-13-7-4-8-14-27)35(45)39-29(19-21-33(38)43)20-22-34(44)42(3)30-17-11-6-12-18-30/h4-18,20,22,26,29,31-32H,19,21,23-25H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)(H,41,47)/b22-20+/t29-,31-,32-/m0/s1
InChIKeyVGYHJSKZHNKQLP-DWTMQVELSA-N
MW655.80 g/mol
LogP4.02
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478175) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478175
Molecular FormulaC37H45N5O6
Molecular Weight655.80 g/mol
Exact Mass655.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N(C)c1ccccc1)CCC(N)=O
InChIInChI=1S/C37H45N5O6/c1-26(2)23-31(41-37(47)48-25-28-15-9-5-10-16-28)36(46)40-32(24-27-13-7-4-8-14-27)35(45)39-29(19-21-33(38)43)20-22-34(44)42(3)30-17-11-6-12-18-30/h4-18,20,22,26,29,31-32H,19,21,23-25H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)(H,41,47)/b22-20+/t29-,31-,32-/m0/s1
InChIKeyVGYHJSKZHNKQLP-DWTMQVELSA-N
XLogP4.02
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.80
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-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

aza-peptide Michael acceptor, 5l
CID 24825283
(2R,3R,4S)-N-(2-(Phenylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460199
[(1S,2R)-1-Benzyl-3-((R)-3,3-dimethyl-2-phenylcarbamoylmethyl-butanoylamino)-2-hydroxy-propyl]-carbamic acid benzyl ester
CID 466613
Peptide analog 54
CID 71459385
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476825
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476901
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-(4-fluoro-phenyl)-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477655
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-(3,4-difluoro-phenyl)-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477656
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-cyclohexyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477657
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-phenyl-propionylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477665
ethyl (E,4S)-4-[[(2S)-2-[3-(benzyloxycarbonylamino)-2-oxo-1-pyridyl]-3-phenyl-propanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6477666
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478266

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478175) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N(C)c1ccccc1)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VGYHJSKZHNKQLP-DWTMQVELSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-26(2)23-31(41-37(47)48-25-28-15-9-5-10-16-28)36(46)40-32(24-27-13-7-4-8-14-27)35(45)39-29(19-21-33(38)43)20-22-34(44)42(3)30-17-11-6-12-18-30/h4-18,20,22,26,29,31-32H,19,21,23-25H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)(H,41,47)/b22-20+/t29-,31-,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 655.80 g/mol, XLogP of 4.02, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).