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

C34H38N6O7 — CID 24825284

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibenzylamino)-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(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H38N6O7/c1-24(37-34(46)47-23-28-16-10-5-11-17-28)32(44)36-25(2)33(45)38-40(22-29(35)41)31(43)19-18-30(42)39(20-26-12-6-3-7-13-26)21-27-14-8-4-9-15-27/h3-19,24-25H,20-23H2,1-2H3,(H2,35,41)(H,36,44)(H,37,46)(H,38,45)/b19-18+/t24-,25-/m0/s1
InChIKeyFFGJZNAXNJBESW-UBHDCVQPSA-N
MW642.71 g/mol
LogP1.94
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibenzylamino)-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-(dibenzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825284) has the molecular formula C34H38N6O7 and a molecular weight of 642.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibenzylamino)-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-(dibenzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825284
Molecular FormulaC34H38N6O7
Molecular Weight642.71 g/mol
Exact Mass642.28
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibenzylamino)-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(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H38N6O7/c1-24(37-34(46)47-23-28-16-10-5-11-17-28)32(44)36-25(2)33(45)38-40(22-29(35)41)31(43)19-18-30(42)39(20-26-12-6-3-7-13-26)21-27-14-8-4-9-15-27/h3-19,24-25H,20-23H2,1-2H3,(H2,35,41)(H,36,44)(H,37,46)(H,38,45)/b19-18+/t24-,25-/m0/s1
InChIKeyFFGJZNAXNJBESW-UBHDCVQPSA-N
XLogP1.94
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 51.94
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-(dibenzylamino)-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
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
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-(dibenzylamino)-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-(dibenzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825284) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibenzylamino)-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-(dibenzylamino)-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-(dibenzylamino)-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(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibenzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FFGJZNAXNJBESW-UBHDCVQPSA-N. The full InChI is InChI=1S/C34H38N6O7/c1-24(37-34(46)47-23-28-16-10-5-11-17-28)32(44)36-25(2)33(45)38-40(22-29(35)41)31(43)19-18-30(42)39(20-26-12-6-3-7-13-26)21-27-14-8-4-9-15-27/h3-19,24-25H,20-23H2,1-2H3,(H2,35,41)(H,36,44)(H,37,46)(H,38,45)/b19-18+/t24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(dibenzylamino)-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-(dibenzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 642.71 g/mol, XLogP of 1.94, 14 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-(dibenzylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).