benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate

C32H34N4O5 — CID 11953063

IUPACbenzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
SMILESO=C(COCc1ccccc1)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C32H34N4O5/c37-29(23-40-21-24-11-3-1-4-12-24)33-19-8-7-17-28(36-32(39)41-22-25-13-5-2-6-14-25)31(38)35-27-18-9-15-26-16-10-20-34-30(26)27/h1-6,9-16,18,20,28H,7-8,17,19,21-23H2,(H,33,37)(H,35,38)(H,36,39)/t28-/m0/s1
InChIKeyWMZUYMIYRBEMAR-NDEPHWFRSA-N
MW554.65 g/mol
LogP4.97
Rot. Bonds14

About benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate (PubChem CID 11953063) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
PubChem CID11953063
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Namebenzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
SMILESO=C(COCc1ccccc1)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C32H34N4O5/c37-29(23-40-21-24-11-3-1-4-12-24)33-19-8-7-17-28(36-32(39)41-22-25-13-5-2-6-14-25)31(38)35-27-18-9-15-26-16-10-20-34-30(26)27/h1-6,9-16,18,20,28H,7-8,17,19,21-23H2,(H,33,37)(H,35,38)(H,36,39)/t28-/m0/s1
InChIKeyWMZUYMIYRBEMAR-NDEPHWFRSA-N
XLogP4.97
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate with MolForge

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Related Compounds

8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline
CID 71148112
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
CID 71148114
cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
CID 143299225
butyl N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 69446621
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
CID 69407277
benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10625863
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
CID 11155508

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate (CID 11953063) is benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate is O=C(COCc1ccccc1)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
The InChIKey is WMZUYMIYRBEMAR-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34N4O5/c37-29(23-40-21-24-11-3-1-4-12-24)33-19-8-7-17-28(36-32(39)41-22-25-13-5-2-6-14-25)31(38)35-27-18-9-15-26-16-10-20-34-30(26)27/h1-6,9-16,18,20,28H,7-8,17,19,21-23H2,(H,33,37)(H,35,38)(H,36,39)/t28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate has a molecular weight of 554.65 g/mol, XLogP of 4.97, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 11953063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).