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

C29H34N6O7 — CID 24825294

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-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)N1CCCc2ccccc21
InChIInChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-9-4-3-5-10-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)15-14-25(37)34-16-8-12-22-11-6-7-13-23(22)34/h3-7,9-11,13-15,19-20H,8,12,16-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/b15-14+/t19-,20-/m0/s1
InChIKeyZXQSLTSQXOCXHN-JKZZLZBNSA-N
MW578.63 g/mol
LogP0.69
Rot. Bonds10

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-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-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825294) 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-2H-quinolin-1-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-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825294
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-2H-quinolin-1-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)N1CCCc2ccccc21
InChIInChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-9-4-3-5-10-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)15-14-25(37)34-16-8-12-22-11-6-7-13-23(22)34/h3-7,9-11,13-15,19-20H,8,12,16-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/b15-14+/t19-,20-/m0/s1
InChIKeyZXQSLTSQXOCXHN-JKZZLZBNSA-N
XLogP0.69
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 ≤ 50.69
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-2H-quinolin-1-yl)-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-(3,4-dihydro-2H-quinolin-1-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-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825294) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-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-2H-quinolin-1-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-2H-quinolin-1-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)N1CCCc2ccccc21.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZXQSLTSQXOCXHN-JKZZLZBNSA-N. The full InChI is InChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-9-4-3-5-10-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)15-14-25(37)34-16-8-12-22-11-6-7-13-23(22)34/h3-7,9-11,13-15,19-20H,8,12,16-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/b15-14+/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-2H-quinolin-1-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-2H-quinolin-1-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 0.69, 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-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).