benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate

C28H29Cl2N3O4 — CID 171649634

IUPACbenzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate
SMILESO=C(NC(CCCCNC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H29Cl2N3O4/c29-22-14-9-15-23(30)25(22)27(35)31-17-8-7-16-24(26(34)32-18-20-10-3-1-4-11-20)33-28(36)37-19-21-12-5-2-6-13-21/h1-6,9-15,24H,7-8,16-19H2,(H,31,35)(H,32,34)(H,33,36)
InChIKeyZHLQWKSOFGYKTP-UHFFFAOYSA-N
MW542.46 g/mol
LogP5.50
Rot. Bonds12

About benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate

benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 171649634) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate
PubChem CID171649634
Molecular FormulaC28H29Cl2N3O4
Molecular Weight542.46 g/mol
Exact Mass541.15
IUPAC Namebenzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate
SMILESO=C(NC(CCCCNC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H29Cl2N3O4/c29-22-14-9-15-23(30)25(22)27(35)31-17-8-7-16-24(26(34)32-18-20-10-3-1-4-11-20)33-28(36)37-19-21-12-5-2-6-13-21/h1-6,9-15,24H,7-8,16-19H2,(H,31,35)(H,32,34)(H,33,36)
InChIKeyZHLQWKSOFGYKTP-UHFFFAOYSA-N
XLogP5.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
CID 11407718
benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 118411607
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate (CID 171649634) is benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate is O=C(NC(CCCCNC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is ZHLQWKSOFGYKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c29-22-14-9-15-23(30)25(22)27(35)31-17-8-7-16-24(26(34)32-18-20-10-3-1-4-11-20)33-28(36)37-19-21-12-5-2-6-13-21/h1-6,9-15,24H,7-8,16-19H2,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate?
benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 542.46 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 171649634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).