benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C32H35ClN4O7 — CID 11700106

IUPACbenzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESO=C(CCc1ccc(O)cc1)N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C32H35ClN4O7/c33-20-28(39)27(35-29(40)18-15-23-13-16-26(38)17-14-23)12-7-19-34-30(36-31(41)43-21-24-8-3-1-4-9-24)37-32(42)44-22-25-10-5-2-6-11-25/h1-6,8-11,13-14,16-17,27,38H,7,12,15,18-22H2,(H,35,40)(H2,34,36,37,41,42)/t27-/m0/s1
InChIKeySRTLKHMLMSMBHW-MHZLTWQESA-N
MW623.11 g/mol
LogP4.61
Rot. Bonds14

About benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 11700106) has the molecular formula C32H35ClN4O7 and a molecular weight of 623.11 g/mol. Its IUPAC name is benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID11700106
Molecular FormulaC32H35ClN4O7
Molecular Weight623.11 g/mol
Exact Mass622.22
IUPAC Namebenzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESO=C(CCc1ccc(O)cc1)N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C32H35ClN4O7/c33-20-28(39)27(35-29(40)18-15-23-13-16-26(38)17-14-23)12-7-19-34-30(36-31(41)43-21-24-8-3-1-4-9-24)37-32(42)44-22-25-10-5-2-6-11-25/h1-6,8-11,13-14,16-17,27,38H,7,12,15,18-22H2,(H,35,40)(H2,34,36,37,41,42)/t27-/m0/s1
InChIKeySRTLKHMLMSMBHW-MHZLTWQESA-N
XLogP4.61
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.11
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 114929890
benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70140048
benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 146776360
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
CID 124587115
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 23584257
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049
[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
CID 178056654

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 11700106) is benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is O=C(CCc1ccc(O)cc1)N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is SRTLKHMLMSMBHW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35ClN4O7/c33-20-28(39)27(35-29(40)18-15-23-13-16-26(38)17-14-23)12-7-19-34-30(36-31(41)43-21-24-8-3-1-4-9-24)37-32(42)44-22-25-10-5-2-6-11-25/h1-6,8-11,13-14,16-17,27,38H,7,12,15,18-22H2,(H,35,40)(H2,34,36,37,41,42)/t27-/m0/s1.
What are the key properties of benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 623.11 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 11700106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).