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

C27H32N6O7 — CID 11157126

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C27H32N6O7/c1-18(31-27(39)40-17-21-11-7-4-8-12-21)25(37)30-19(2)26(38)32-33(16-22(28)34)24(36)14-13-23(35)29-15-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,39)(H,32,38)/b14-13+/t18-,19-/m0/s1
InChIKeyLDJITAXPMOFJLU-NUPXTWTDSA-N
MW552.59 g/mol
LogP0.02
Rot. Bonds12

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-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-(benzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11157126) has the molecular formula C27H32N6O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-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-(benzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID11157126
Molecular FormulaC27H32N6O7
Molecular Weight552.59 g/mol
Exact Mass552.23
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C27H32N6O7/c1-18(31-27(39)40-17-21-11-7-4-8-12-21)25(37)30-19(2)26(38)32-33(16-22(28)34)24(36)14-13-23(35)29-15-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,39)(H,32,38)/b14-13+/t18-,19-/m0/s1
InChIKeyLDJITAXPMOFJLU-NUPXTWTDSA-N
XLogP0.02
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 50.02
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-(benzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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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, 5j
CID 24825281
(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-benzyl-2-cyano-1-methylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898024
(S)-benzyl 1-(2-cyano-1-methyl-2-pentylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898025
(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898027
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-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-(benzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 11157126) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)NCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LDJITAXPMOFJLU-NUPXTWTDSA-N. The full InChI is InChI=1S/C27H32N6O7/c1-18(31-27(39)40-17-21-11-7-4-8-12-21)25(37)30-19(2)26(38)32-33(16-22(28)34)24(36)14-13-23(35)29-15-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,39)(H,32,38)/b14-13+/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(benzylamino)-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-(benzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 552.59 g/mol, XLogP of 0.02, 12 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-(benzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11157126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).