[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride

C41H59BrClN3O7 — CID 10724140

IUPAC[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride
SMILESCCCCCCCCOC(=O)C1CCC(CNC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)C2CCC(C[NH3+])CC2)CC1.[Cl-]
InChIInChI=1S/C41H58BrN3O7.ClH/c1-2-3-4-5-6-9-24-50-40(48)33-20-14-31(15-21-33)27-44-39(47)37(45-38(46)32-18-12-30(26-43)13-19-32)25-29-16-22-35(23-17-29)52-41(49)51-28-34-10-7-8-11-36(34)42;/h7-8,10-11,16-17,22-23,30-33,37H,2-6,9,12-15,18-21,24-28,43H2,1H3,(H,44,47)(H,45,46);1H/t30?,31?,32?,33?,37-;/m0./s1
InChIKeyDETJOCLFBFKCNK-NHFHUOJHSA-N
MW821.29 g/mol
LogP4.07
Rot. Bonds19

About [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride

[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride (PubChem CID 10724140) has the molecular formula C41H59BrClN3O7 and a molecular weight of 821.29 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride.

Molecular Properties

Compound Name[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride
PubChem CID10724140
Molecular FormulaC41H59BrClN3O7
Molecular Weight821.29 g/mol
Exact Mass819.32
IUPAC Name[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride
SMILESCCCCCCCCOC(=O)C1CCC(CNC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)C2CCC(C[NH3+])CC2)CC1.[Cl-]
InChIInChI=1S/C41H58BrN3O7.ClH/c1-2-3-4-5-6-9-24-50-40(48)33-20-14-31(15-21-33)27-44-39(47)37(45-38(46)32-18-12-30(26-43)13-19-32)25-29-16-22-35(23-17-29)52-41(49)51-28-34-10-7-8-11-36(34)42;/h7-8,10-11,16-17,22-23,30-33,37H,2-6,9,12-15,18-21,24-28,43H2,1H3,(H,44,47)(H,45,46);1H/t30?,31?,32?,33?,37-;/m0./s1
InChIKeyDETJOCLFBFKCNK-NHFHUOJHSA-N
XLogP4.07
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.29
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 10605605
(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
CID 10605311
ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate
CID 175720445
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate
CID 13476946
N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 10929303
(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
CID 82824678
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 10768699
4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 18637480

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride?
The IUPAC name of [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride (CID 10724140) is [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride.
What is the SMILES notation for [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride?
The canonical SMILES for [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride is CCCCCCCCOC(=O)C1CCC(CNC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)C2CCC(C[NH3+])CC2)CC1.[Cl-].
What is the InChIKey of [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride?
The InChIKey is DETJOCLFBFKCNK-NHFHUOJHSA-N. The full InChI is InChI=1S/C41H58BrN3O7.ClH/c1-2-3-4-5-6-9-24-50-40(48)33-20-14-31(15-21-33)27-44-39(47)37(45-38(46)32-18-12-30(26-43)13-19-32)25-29-16-22-35(23-17-29)52-41(49)51-28-34-10-7-8-11-36(34)42;/h7-8,10-11,16-17,22-23,30-33,37H,2-6,9,12-15,18-21,24-28,43H2,1H3,(H,44,47)(H,45,46);1H/t30?,31?,32?,33?,37-;/m0./s1.
What are the key properties of [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride?
[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride has a molecular weight of 821.29 g/mol, XLogP of 4.07, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride is sourced from PubChem (CID 10724140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).