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

C38H40N6O7 — CID 24825293

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-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)Cc1cccc2ccccc12
InChIInChI=1S/C38H40N6O7/c1-26(41-38(50)51-25-29-14-7-4-8-15-29)36(48)40-27(2)37(49)42-44(24-33(39)45)35(47)21-20-34(46)43(22-28-12-5-3-6-13-28)23-31-18-11-17-30-16-9-10-19-32(30)31/h3-21,26-27H,22-25H2,1-2H3,(H2,39,45)(H,40,48)(H,41,50)(H,42,49)/b21-20+/t26-,27-/m0/s1
InChIKeyVZIZNHLLCWGCEQ-JKXJDDOZSA-N
MW692.77 g/mol
LogP3.09
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-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-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825293) has the molecular formula C38H40N6O7 and a molecular weight of 692.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-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-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825293
Molecular FormulaC38H40N6O7
Molecular Weight692.77 g/mol
Exact Mass692.30
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-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)Cc1cccc2ccccc12
InChIInChI=1S/C38H40N6O7/c1-26(41-38(50)51-25-29-14-7-4-8-15-29)36(48)40-27(2)37(49)42-44(24-33(39)45)35(47)21-20-34(46)43(22-28-12-5-3-6-13-28)23-31-18-11-17-30-16-9-10-19-32(30)31/h3-21,26-27H,22-25H2,1-2H3,(H2,39,45)(H,40,48)(H,41,50)(H,42,49)/b21-20+/t26-,27-/m0/s1
InChIKeyVZIZNHLLCWGCEQ-JKXJDDOZSA-N
XLogP3.09
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.77
LogP ≤ 53.09
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-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11399355
ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate
CID 72787741
benzyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 155280780
benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126763741
benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11271921
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 24825299
benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 45483332
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 44550723
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-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-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825293) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-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-[benzyl(naphthalen-1-ylmethyl)amino]-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-[benzyl(naphthalen-1-ylmethyl)amino]-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)Cc1cccc2ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VZIZNHLLCWGCEQ-JKXJDDOZSA-N. The full InChI is InChI=1S/C38H40N6O7/c1-26(41-38(50)51-25-29-14-7-4-8-15-29)36(48)40-27(2)37(49)42-44(24-33(39)45)35(47)21-20-34(46)43(22-28-12-5-3-6-13-28)23-31-18-11-17-30-16-9-10-19-32(30)31/h3-21,26-27H,22-25H2,1-2H3,(H2,39,45)(H,40,48)(H,41,50)(H,42,49)/b21-20+/t26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-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-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 692.77 g/mol, XLogP of 3.09, 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-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).