benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-(2-phenylethylamino)but-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C28H34N6O7 — CID 24825279

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-(2-phenylethylamino)but-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)NCCc1ccccc1
InChIInChI=1S/C28H34N6O7/c1-19(32-28(40)41-18-22-11-7-4-8-12-22)26(38)31-20(2)27(39)33-34(17-23(29)35)25(37)14-13-24(36)30-16-15-21-9-5-3-6-10-21/h3-14,19-20H,15-18H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/b14-13+/t19-,20-/m0/s1
InChIKeyDNLQBKBQJUCGIF-JAPHFTBRSA-N
MW566.62 g/mol
LogP0.07
Rot. Bonds13

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-(2-phenylethylamino)but-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-oxo-4-(2-phenylethylamino)but-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825279) 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-oxo-4-(2-phenylethylamino)but-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-oxo-4-(2-phenylethylamino)but-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825279
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-oxo-4-(2-phenylethylamino)but-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)NCCc1ccccc1
InChIInChI=1S/C28H34N6O7/c1-19(32-28(40)41-18-22-11-7-4-8-12-22)26(38)31-20(2)27(39)33-34(17-23(29)35)25(37)14-13-24(36)30-16-15-21-9-5-3-6-10-21/h3-14,19-20H,15-18H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/b14-13+/t19-,20-/m0/s1
InChIKeyDNLQBKBQJUCGIF-JAPHFTBRSA-N
XLogP0.07
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 50.07
H-Bond Donors ≤ 55
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-oxo-4-(2-phenylethylamino)but-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

Mdl-28170
CID 72430
Mdl 201053
CID 122019
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, 5i
CID 11444450
aza-peptide Michael acceptor, 5j
CID 24825281
Tl-3-093
CID 444425
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
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-cyano-1-methyl-2-pentylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-(2-phenylethylamino)but-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-oxo-4-(2-phenylethylamino)but-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825279) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-(2-phenylethylamino)but-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-oxo-4-(2-phenylethylamino)but-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-oxo-4-(2-phenylethylamino)but-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)NCCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-(2-phenylethylamino)but-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DNLQBKBQJUCGIF-JAPHFTBRSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-19(32-28(40)41-18-22-11-7-4-8-12-22)26(38)31-20(2)27(39)33-34(17-23(29)35)25(37)14-13-24(36)30-16-15-21-9-5-3-6-10-21/h3-14,19-20H,15-18H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/b14-13+/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-(2-phenylethylamino)but-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-oxo-4-(2-phenylethylamino)but-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 566.62 g/mol, XLogP of 0.07, 13 rotatable bonds, 5 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-oxo-4-(2-phenylethylamino)but-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).