(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid

C51H52N6O7 — CID 69060443

IUPAC(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
SMILESCN(CCN1CCC(OC(=O)N(c2ccccc2-c2ccccc2)N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(C(=O)NCCNCc2ccc(O)cc2)c1
InChIInChI=1S/C51H52N6O7/c1-54(49(60)41-18-12-17-40(35-41)48(59)53-30-29-52-36-37-23-25-42(58)26-24-37)33-34-55-31-27-43(28-32-55)64-51(63)57(47-22-11-9-20-45(47)39-15-6-3-7-16-39)56(50(61)62)46-21-10-8-19-44(46)38-13-4-2-5-14-38/h2-26,35,43,52,58H,27-34,36H2,1H3,(H,53,59)(H,61,62)
InChIKeyNBBHRAUUYHRQOD-UHFFFAOYSA-N
MW861.01 g/mol
LogP8.52
Rot. Bonds15

About (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid

(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid (PubChem CID 69060443) has the molecular formula C51H52N6O7 and a molecular weight of 861.01 g/mol. Its IUPAC name is (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
PubChem CID69060443
Molecular FormulaC51H52N6O7
Molecular Weight861.01 g/mol
Exact Mass860.39
IUPAC Name(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
SMILESCN(CCN1CCC(OC(=O)N(c2ccccc2-c2ccccc2)N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(C(=O)NCCNCc2ccc(O)cc2)c1
InChIInChI=1S/C51H52N6O7/c1-54(49(60)41-18-12-17-40(35-41)48(59)53-30-29-52-36-37-23-25-42(58)26-24-37)33-34-55-31-27-43(28-32-55)64-51(63)57(47-22-11-9-20-45(47)39-15-6-3-7-16-39)56(50(61)62)46-21-10-8-19-44(46)38-13-4-2-5-14-38/h2-26,35,43,52,58H,27-34,36H2,1H3,(H,53,59)(H,61,62)
InChIKeyNBBHRAUUYHRQOD-UHFFFAOYSA-N
XLogP8.52
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?
The IUPAC name of (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid (CID 69060443) is (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?
The canonical SMILES for (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid is CN(CCN1CCC(OC(=O)N(c2ccccc2-c2ccccc2)N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(C(=O)NCCNCc2ccc(O)cc2)c1.
What is the InChIKey of (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?
The InChIKey is NBBHRAUUYHRQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N6O7/c1-54(49(60)41-18-12-17-40(35-41)48(59)53-30-29-52-36-37-23-25-42(58)26-24-37)33-34-55-31-27-43(28-32-55)64-51(63)57(47-22-11-9-20-45(47)39-15-6-3-7-16-39)56(50(61)62)46-21-10-8-19-44(46)38-13-4-2-5-14-38/h2-26,35,43,52,58H,27-34,36H2,1H3,(H,53,59)(H,61,62).
What are the key properties of (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?
(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid has a molecular weight of 861.01 g/mol, XLogP of 8.52, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 69060443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).