[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C45H63ClN6O7 — CID 66793781

IUPAC[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCOc1cc(NCCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c(Cl)cc1C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H63ClN6O7/c1-45(2,3)59-44(57)50(6)26-16-25-49(5)42(54)36-31-37(46)38(32-40(36)58-7)47-24-15-9-12-21-41(53)48(4)29-30-51-27-22-34(23-28-51)52(43(55)56)39-20-14-13-19-35(39)33-17-10-8-11-18-33/h8,10-11,13-14,17-20,31-32,34,47H,9,12,15-16,21-30H2,1-7H3,(H,55,56)
InChIKeyMXGGCHVSGRHCRU-UHFFFAOYSA-N
MW835.49 g/mol
LogP8.42
Rot. Bonds19

About [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 66793781) has the molecular formula C45H63ClN6O7 and a molecular weight of 835.49 g/mol. Its IUPAC name is [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
PubChem CID66793781
Molecular FormulaC45H63ClN6O7
Molecular Weight835.49 g/mol
Exact Mass834.44
IUPAC Name[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCOc1cc(NCCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c(Cl)cc1C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H63ClN6O7/c1-45(2,3)59-44(57)50(6)26-16-25-49(5)42(54)36-31-37(46)38(32-40(36)58-7)47-24-15-9-12-21-41(53)48(4)29-30-51-27-22-34(23-28-51)52(43(55)56)39-20-14-13-19-35(39)33-17-10-8-11-18-33/h8,10-11,13-14,17-20,31-32,34,47H,9,12,15-16,21-30H2,1-7H3,(H,55,56)
InChIKeyMXGGCHVSGRHCRU-UHFFFAOYSA-N
XLogP8.42
TPSA135.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.49
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The IUPAC name of [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 66793781) is [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The canonical SMILES for [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is COc1cc(NCCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c(Cl)cc1C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The InChIKey is MXGGCHVSGRHCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63ClN6O7/c1-45(2,3)59-44(57)50(6)26-16-25-49(5)42(54)36-31-37(46)38(32-40(36)58-7)47-24-15-9-12-21-41(53)48(4)29-30-51-27-22-34(23-28-51)52(43(55)56)39-20-14-13-19-35(39)33-17-10-8-11-18-33/h8,10-11,13-14,17-20,31-32,34,47H,9,12,15-16,21-30H2,1-7H3,(H,55,56).
What are the key properties of [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 835.49 g/mol, XLogP of 8.42, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 66793781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).