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

C28H42N6O7 — CID 24825275

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCN(CCCC)C(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H42N6O7/c1-5-7-16-33(17-8-6-2)24(36)14-15-25(37)34(18-23(29)35)32-27(39)21(4)30-26(38)20(3)31-28(40)41-19-22-12-10-9-11-13-22/h9-15,20-21H,5-8,16-19H2,1-4H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b15-14+/t20-,21-/m0/s1
InChIKeyGQEJJUQZJNTXEN-WDMDMOOOSA-N
MW574.68 g/mol
LogP1.14
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-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-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825275) has the molecular formula C28H42N6O7 and a molecular weight of 574.68 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-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-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825275
Molecular FormulaC28H42N6O7
Molecular Weight574.68 g/mol
Exact Mass574.31
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCN(CCCC)C(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H42N6O7/c1-5-7-16-33(17-8-6-2)24(36)14-15-25(37)34(18-23(29)35)32-27(39)21(4)30-26(38)20(3)31-28(40)41-19-22-12-10-9-11-13-22/h9-15,20-21H,5-8,16-19H2,1-4H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b15-14+/t20-,21-/m0/s1
InChIKeyGQEJJUQZJNTXEN-WDMDMOOOSA-N
XLogP1.14
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 51.14
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-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

MG-132
CID 462382
Dibenzyl (carbonylbis(2,1-hydrazinediyl((2S)-4-methyl-1-oxo-1,2-pentanediyl)))biscarbamate
CID 5288634
MG-115
CID 9868928
aza-peptide Michael acceptor, 7b
CID 11353411
aza-peptide Michael acceptor, 5i
CID 11444450
Benzyloxycarbonyl-leucyl-leucyl-norleucinal
CID 11754711
aza-peptide Michael acceptor, 5o
CID 24825290
(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-ylcarbamate
CID 24897809
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
WO2022043374, Example 2
CID 162680084

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-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-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825275) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-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-(dibutylamino)-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-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCN(CCCC)C(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is GQEJJUQZJNTXEN-WDMDMOOOSA-N. The full InChI is InChI=1S/C28H42N6O7/c1-5-7-16-33(17-8-6-2)24(36)14-15-25(37)34(18-23(29)35)32-27(39)21(4)30-26(38)20(3)31-28(40)41-19-22-12-10-9-11-13-22/h9-15,20-21H,5-8,16-19H2,1-4H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b15-14+/t20-,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibutylamino)-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-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 574.68 g/mol, XLogP of 1.14, 16 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-(dibutylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).