benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C28H34N6O7 — CID 11444450

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H34N6O7/c1-19(31-28(40)41-18-22-12-8-5-9-13-22)26(38)30-20(2)27(39)32-34(17-23(29)35)25(37)15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b15-14+/t19-,20-/m0/s1
InChIKeyTVCDAQHLWZTRDB-JKZZLZBNSA-N
MW566.62 g/mol
LogP0.37
Rot. Bonds12

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11444450) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID11444450
Molecular FormulaC28H34N6O7
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H34N6O7/c1-19(31-28(40)41-18-22-12-8-5-9-13-22)26(38)30-20(2)27(39)32-34(17-23(29)35)25(37)15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b15-14+/t19-,20-/m0/s1
InChIKeyTVCDAQHLWZTRDB-JKZZLZBNSA-N
XLogP0.37
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-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

Dibenzyl (carbonylbis(2,1-hydrazinediyl((2S)-4-methyl-1-oxo-1,2-pentanediyl)))biscarbamate
CID 5288634
aza-peptide Michael acceptor, 7b
CID 11353411
aza-peptide Michael acceptor, 5j
CID 24825281
aza-peptide Michael acceptor, 5l
CID 24825283
aza-peptide Michael acceptor, 5o
CID 24825290
aza-peptide Michael acceptor, 5r
CID 24825293
(S)-benzyl 1-(2-benzyl-2-cyano-1-methylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898024
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 11294791
aza-peptide Michael acceptor, 5g
CID 24825279
N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
CID 145865297
benzyl N-[4-methyl-1-[2-[[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 1339
aza-peptide Michael acceptor, 5e
CID 11157126

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 11444450) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is TVCDAQHLWZTRDB-JKZZLZBNSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-19(31-28(40)41-18-22-12-8-5-9-13-22)26(38)30-20(2)27(39)32-34(17-23(29)35)25(37)15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b15-14+/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 566.62 g/mol, XLogP of 0.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).