octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate

C44H64BrN3O9 — CID 10605605

IUPACoctyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(CNC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)CCCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C44H64BrN3O9/c1-5-6-7-8-9-15-28-54-41(51)34-23-19-33(20-24-34)30-47-40(50)38(48-39(49)18-11-10-14-27-46-42(52)57-44(2,3)4)29-32-21-25-36(26-22-32)56-43(53)55-31-35-16-12-13-17-37(35)45/h12-13,16-17,21-22,25-26,33-34,38H,5-11,14-15,18-20,23-24,27-31H2,1-4H3,(H,46,52)(H,47,50)(H,48,49)/t33?,34?,38-/m0/s1
InChIKeyNAXBNDXNSHAMMG-KGDKISHCSA-N
MW858.91 g/mol
LogP9.10
Rot. Bonds23

About octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate

octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 10605605) has the molecular formula C44H64BrN3O9 and a molecular weight of 858.91 g/mol. Its IUPAC name is octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID10605605
Molecular FormulaC44H64BrN3O9
Molecular Weight858.91 g/mol
Exact Mass857.38
IUPAC Nameoctyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(CNC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)CCCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C44H64BrN3O9/c1-5-6-7-8-9-15-28-54-41(51)34-23-19-33(20-24-34)30-47-40(50)38(48-39(49)18-11-10-14-27-46-42(52)57-44(2,3)4)29-32-21-25-36(26-22-32)56-43(53)55-31-35-16-12-13-17-37(35)45/h12-13,16-17,21-22,25-26,33-34,38H,5-11,14-15,18-20,23-24,27-31H2,1-4H3,(H,46,52)(H,47,50)(H,48,49)/t33?,34?,38-/m0/s1
InChIKeyNAXBNDXNSHAMMG-KGDKISHCSA-N
XLogP9.10
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.91
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-octoxycarbonylcyclohexyl)methylamino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride
CID 10724140
(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
CID 10605311
(4-bromophenyl)methyl [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-3-oxopropyl]phenyl] carbonate
CID 11147124
(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-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate
CID 175720445
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026

Frequently Asked Questions

What is the IUPAC name of octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 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) is octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(CNC(=O)[C@H](Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)CCCCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is NAXBNDXNSHAMMG-KGDKISHCSA-N. The full InChI is InChI=1S/C44H64BrN3O9/c1-5-6-7-8-9-15-28-54-41(51)34-23-19-33(20-24-34)30-47-40(50)38(48-39(49)18-11-10-14-27-46-42(52)57-44(2,3)4)29-32-21-25-36(26-22-32)56-43(53)55-31-35-16-12-13-17-37(35)45/h12-13,16-17,21-22,25-26,33-34,38H,5-11,14-15,18-20,23-24,27-31H2,1-4H3,(H,46,52)(H,47,50)(H,48,49)/t33?,34?,38-/m0/s1.
What are the key properties of octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate?
octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 858.91 g/mol, XLogP of 9.10, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10605605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).