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

C35H40N6O8 — CID 24825285

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H40N6O8/c1-24(38-35(47)49-23-28-12-8-5-9-13-28)33(45)37-25(2)34(46)39-41(22-30(36)42)32(44)19-18-31(43)40(20-26-10-6-4-7-11-26)21-27-14-16-29(48-3)17-15-27/h4-19,24-25H,20-23H2,1-3H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/b19-18+/t24-,25-/m0/s1
InChIKeyWXQYPIFVHAYZGN-UBHDCVQPSA-N
MW672.74 g/mol
LogP1.94
Rot. Bonds15

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825285) has the molecular formula C35H40N6O8 and a molecular weight of 672.74 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825285
Molecular FormulaC35H40N6O8
Molecular Weight672.74 g/mol
Exact Mass672.29
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H40N6O8/c1-24(38-35(47)49-23-28-12-8-5-9-13-28)33(45)37-25(2)34(46)39-41(22-30(36)42)32(44)19-18-31(43)40(20-26-10-6-4-7-11-26)21-27-14-16-29(48-3)17-15-27/h4-19,24-25H,20-23H2,1-3H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/b19-18+/t24-,25-/m0/s1
InChIKeyWXQYPIFVHAYZGN-UBHDCVQPSA-N
XLogP1.94
TPSA189.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.74
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825285) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc(CN(Cc2ccccc2)C(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WXQYPIFVHAYZGN-UBHDCVQPSA-N. The full InChI is InChI=1S/C35H40N6O8/c1-24(38-35(47)49-23-28-12-8-5-9-13-28)33(45)37-25(2)34(46)39-41(22-30(36)42)32(44)19-18-31(43)40(20-26-10-6-4-7-11-26)21-27-14-16-29(48-3)17-15-27/h4-19,24-25H,20-23H2,1-3H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/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-[benzyl-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 672.74 g/mol, XLogP of 1.94, 15 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).