(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate

C42H54BrN3O7 — CID 10605311

IUPAC(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
SMILESCCCCCCc1ccc(NC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C42H54BrN3O7/c1-5-6-7-8-11-29-16-22-34(23-17-29)45-39(48)37(46-38(47)32-20-14-31(15-21-32)27-44-40(49)53-42(2,3)4)26-30-18-24-35(25-19-30)52-41(50)51-28-33-12-9-10-13-36(33)43/h9-10,12-13,16-19,22-25,31-32,37H,5-8,11,14-15,20-21,26-28H2,1-4H3,(H,44,49)(H,45,48)(H,46,47)/t31?,32?,37-/m0/s1
InChIKeySQPYCUUTAWFDCL-BPKZKJAXSA-N
MW792.81 g/mol
LogP9.28
Rot. Bonds16

About (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate

(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate (PubChem CID 10605311) has the molecular formula C42H54BrN3O7 and a molecular weight of 792.81 g/mol. Its IUPAC name is (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate.

Molecular Properties

Compound Name(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
PubChem CID10605311
Molecular FormulaC42H54BrN3O7
Molecular Weight792.81 g/mol
Exact Mass791.31
IUPAC Name(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
SMILESCCCCCCc1ccc(NC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C42H54BrN3O7/c1-5-6-7-8-11-29-16-22-34(23-17-29)45-39(48)37(46-38(47)32-20-14-31(15-21-32)27-44-40(49)53-42(2,3)4)26-30-18-24-35(25-19-30)52-41(50)51-28-33-12-9-10-13-36(33)43/h9-10,12-13,16-19,22-25,31-32,37H,5-8,11,14-15,20-21,26-28H2,1-4H3,(H,44,49)(H,45,48)(H,46,47)/t31?,32?,37-/m0/s1
InChIKeySQPYCUUTAWFDCL-BPKZKJAXSA-N
XLogP9.28
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.81
LogP ≤ 59.28
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 (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate with MolForge

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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
[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride
CID 10724140
tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 10768699
benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate
CID 10628744
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
CID 122552217
benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
CID 10746340
(2-bromophenyl)methyl [4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropylamino)-3-oxopropyl]phenyl] carbonate
CID 13476946
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-oxo-1-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579620
(4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate
CID 11147124
tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate?
The IUPAC name of (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate (CID 10605311) is (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate.
What is the SMILES notation for (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate?
The canonical SMILES for (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate is CCCCCCc1ccc(NC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate?
The InChIKey is SQPYCUUTAWFDCL-BPKZKJAXSA-N. The full InChI is InChI=1S/C42H54BrN3O7/c1-5-6-7-8-11-29-16-22-34(23-17-29)45-39(48)37(46-38(47)32-20-14-31(15-21-32)27-44-40(49)53-42(2,3)4)26-30-18-24-35(25-19-30)52-41(50)51-28-33-12-9-10-13-36(33)43/h9-10,12-13,16-19,22-25,31-32,37H,5-8,11,14-15,20-21,26-28H2,1-4H3,(H,44,49)(H,45,48)(H,46,47)/t31?,32?,37-/m0/s1.
What are the key properties of (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate?
(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate has a molecular weight of 792.81 g/mol, XLogP of 9.28, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate is sourced from PubChem (CID 10605311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).