benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H34N6O7 — CID 24825295

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-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)N1CCc2ccccc2C1
InChIInChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-8-4-3-5-9-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)13-12-25(37)34-15-14-22-10-6-7-11-23(22)16-34/h3-13,19-20H,14-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/b13-12+/t19-,20-/m0/s1
InChIKeyXVBVCMYAMWBVAJ-DSJWGCTQSA-N
MW578.63 g/mol
LogP0.29
Rot. Bonds10

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825295) has the molecular formula C29H34N6O7 and a molecular weight of 578.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825295
Molecular FormulaC29H34N6O7
Molecular Weight578.63 g/mol
Exact Mass578.25
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-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)N1CCc2ccccc2C1
InChIInChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-8-4-3-5-9-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)13-12-25(37)34-15-14-22-10-6-7-11-23(22)16-34/h3-13,19-20H,14-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/b13-12+/t19-,20-/m0/s1
InChIKeyXVBVCMYAMWBVAJ-DSJWGCTQSA-N
XLogP0.29
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 50.29
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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825295) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-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-(3,4-dihydro-1H-isoquinolin-2-yl)-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-(3,4-dihydro-1H-isoquinolin-2-yl)-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)N1CCc2ccccc2C1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XVBVCMYAMWBVAJ-DSJWGCTQSA-N. The full InChI is InChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-8-4-3-5-9-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)13-12-25(37)34-15-14-22-10-6-7-11-23(22)16-34/h3-13,19-20H,14-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/b13-12+/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 578.63 g/mol, XLogP of 0.29, 10 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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).