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

C31H38N6O7 — CID 45483354

IUPACbenzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21
InChIInChI=1S/C31H38N6O7/c1-20(2)28(34-29(41)21(3)33-31(43)44-19-22-10-5-4-6-11-22)30(42)35-37(18-25(32)38)27(40)16-15-26(39)36-17-9-13-23-12-7-8-14-24(23)36/h4-8,10-12,14-16,20-21,28H,9,13,17-19H2,1-3H3,(H2,32,38)(H,33,43)(H,34,41)(H,35,42)/b16-15+/t21-,28+/m1/s1
InChIKeyXSTNOBYICDYADI-NCDBRUPZSA-N
MW606.68 g/mol
LogP1.32
Rot. Bonds11

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

benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 45483354) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID45483354
Molecular FormulaC31H38N6O7
Molecular Weight606.68 g/mol
Exact Mass606.28
IUPAC Namebenzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21
InChIInChI=1S/C31H38N6O7/c1-20(2)28(34-29(41)21(3)33-31(43)44-19-22-10-5-4-6-11-22)30(42)35-37(18-25(32)38)27(40)16-15-26(39)36-17-9-13-23-12-7-8-14-24(23)36/h4-8,10-12,14-16,20-21,28H,9,13,17-19H2,1-3H3,(H2,32,38)(H,33,43)(H,34,41)(H,35,42)/b16-15+/t21-,28+/m1/s1
InChIKeyXSTNOBYICDYADI-NCDBRUPZSA-N
XLogP1.32
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 51.32
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-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-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-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 45483354) is benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XSTNOBYICDYADI-NCDBRUPZSA-N. The full InChI is InChI=1S/C31H38N6O7/c1-20(2)28(34-29(41)21(3)33-31(43)44-19-22-10-5-4-6-11-22)30(42)35-37(18-25(32)38)27(40)16-15-26(39)36-17-9-13-23-12-7-8-14-24(23)36/h4-8,10-12,14-16,20-21,28H,9,13,17-19H2,1-3H3,(H2,32,38)(H,33,43)(H,34,41)(H,35,42)/b16-15+/t21-,28+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 606.68 g/mol, XLogP of 1.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 45483354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).