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

C25H34N6O7 — CID 24825276

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-piperidin-1-ylbut-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)N1CCCCC1
InChIInChI=1S/C25H34N6O7/c1-17(28-25(37)38-16-19-9-5-3-6-10-19)23(35)27-18(2)24(36)29-31(15-20(26)32)22(34)12-11-21(33)30-13-7-4-8-14-30/h3,5-6,9-12,17-18H,4,7-8,13-16H2,1-2H3,(H2,26,32)(H,27,35)(H,28,37)(H,29,36)/b12-11+/t17-,18-/m0/s1
InChIKeyJAWCSPSOVNQLPQ-JWSDNSILSA-N
MW530.58 g/mol
LogP-0.28
Rot. Bonds10

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-piperidin-1-ylbut-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-piperidin-1-ylbut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825276) has the molecular formula C25H34N6O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-piperidin-1-ylbut-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-piperidin-1-ylbut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825276
Molecular FormulaC25H34N6O7
Molecular Weight530.58 g/mol
Exact Mass530.25
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-piperidin-1-ylbut-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)N1CCCCC1
InChIInChI=1S/C25H34N6O7/c1-17(28-25(37)38-16-19-9-5-3-6-10-19)23(35)27-18(2)24(36)29-31(15-20(26)32)22(34)12-11-21(33)30-13-7-4-8-14-30/h3,5-6,9-12,17-18H,4,7-8,13-16H2,1-2H3,(H2,26,32)(H,27,35)(H,28,37)(H,29,36)/b12-11+/t17-,18-/m0/s1
InChIKeyJAWCSPSOVNQLPQ-JWSDNSILSA-N
XLogP-0.28
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 5-0.28
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-oxo-4-piperidin-1-ylbut-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, 5i
CID 11444450
aza-peptide Michael acceptor, 5o
CID 24825290
(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-ylcarbamate
CID 24897809
benzyl N-[(1S)-1-[(1-acetyl-3-oxopiperidin-4-yl)carbamoyl]-3-methylbutyl]carbamate
CID 10668881
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 11294791
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11444522
aza-peptide Michael acceptor, 5g
CID 24825279
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
aza-peptide Michael acceptor, 5b
CID 24825275

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-piperidin-1-ylbut-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-piperidin-1-ylbut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825276) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-piperidin-1-ylbut-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-piperidin-1-ylbut-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-piperidin-1-ylbut-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)N1CCCCC1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JAWCSPSOVNQLPQ-JWSDNSILSA-N. The full InChI is InChI=1S/C25H34N6O7/c1-17(28-25(37)38-16-19-9-5-3-6-10-19)23(35)27-18(2)24(36)29-31(15-20(26)32)22(34)12-11-21(33)30-13-7-4-8-14-30/h3,5-6,9-12,17-18H,4,7-8,13-16H2,1-2H3,(H2,26,32)(H,27,35)(H,28,37)(H,29,36)/b12-11+/t17-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-oxo-4-piperidin-1-ylbut-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-piperidin-1-ylbut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 530.58 g/mol, XLogP of -0.28, 10 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-oxo-4-piperidin-1-ylbut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).