benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C39H47N5O6 — CID 6478176

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCCc2ccccc21)CCC(N)=O
InChIInChI=1S/C39H47N5O6/c1-27(2)24-32(43-39(49)50-26-29-14-7-4-8-15-29)38(48)42-33(25-28-12-5-3-6-13-28)37(47)41-31(19-21-35(40)45)20-22-36(46)44-23-11-17-30-16-9-10-18-34(30)44/h3-10,12-16,18,20,22,27,31-33H,11,17,19,21,23-26H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b22-20+/t31-,32-,33-/m0/s1
InChIKeyMYLFJVGMNXZIAR-AQEUNWSESA-N
MW681.83 g/mol
LogP4.34
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478176) has the molecular formula C39H47N5O6 and a molecular weight of 681.83 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478176
Molecular FormulaC39H47N5O6
Molecular Weight681.83 g/mol
Exact Mass681.35
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCCc2ccccc21)CCC(N)=O
InChIInChI=1S/C39H47N5O6/c1-27(2)24-32(43-39(49)50-26-29-14-7-4-8-15-29)38(48)42-33(25-28-12-5-3-6-13-28)37(47)41-31(19-21-35(40)45)20-22-36(46)44-23-11-17-30-16-9-10-18-34(30)44/h3-10,12-16,18,20,22,27,31-33H,11,17,19,21,23-26H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b22-20+/t31-,32-,33-/m0/s1
InChIKeyMYLFJVGMNXZIAR-AQEUNWSESA-N
XLogP4.34
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.83
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478176) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCCc2ccccc21)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MYLFJVGMNXZIAR-AQEUNWSESA-N. The full InChI is InChI=1S/C39H47N5O6/c1-27(2)24-32(43-39(49)50-26-29-14-7-4-8-15-29)38(48)42-33(25-28-12-5-3-6-13-28)37(47)41-31(19-21-35(40)45)20-22-36(46)44-23-11-17-30-16-9-10-18-34(30)44/h3-10,12-16,18,20,22,27,31-33H,11,17,19,21,23-26H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b22-20+/t31-,32-,33-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 681.83 g/mol, XLogP of 4.34, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).