[2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid

C47H59N5O7 — CID 66671464

IUPAC[2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCN(C(=O)O)c1ccc(N(C)C(=O)OC(C)(C)C)cc1Cc1ccccc1
InChIInChI=1S/C47H59N5O7/c1-47(2,3)59-46(57)50(5)38-24-25-42(37(34-38)33-35-17-9-6-10-18-35)52(45(55)56)28-16-8-13-23-43(53)49(4)31-32-51-29-26-39(27-30-51)58-44(54)48-41-22-15-14-21-40(41)36-19-11-7-12-20-36/h6-7,9-12,14-15,17-22,24-25,34,39H,8,13,16,23,26-33H2,1-5H3,(H,48,54)(H,55,56)
InChIKeyNJMBIFFMAHLIKC-UHFFFAOYSA-N
MW806.02 g/mol
LogP9.53
Rot. Bonds16

About [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid

[2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 66671464) has the molecular formula C47H59N5O7 and a molecular weight of 806.02 g/mol. Its IUPAC name is [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid
PubChem CID66671464
Molecular FormulaC47H59N5O7
Molecular Weight806.02 g/mol
Exact Mass805.44
IUPAC Name[2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCN(C(=O)O)c1ccc(N(C)C(=O)OC(C)(C)C)cc1Cc1ccccc1
InChIInChI=1S/C47H59N5O7/c1-47(2,3)59-46(57)50(5)38-24-25-42(37(34-38)33-35-17-9-6-10-18-35)52(45(55)56)28-16-8-13-23-43(53)49(4)31-32-51-29-26-39(27-30-51)58-44(54)48-41-22-15-14-21-40(41)36-19-11-7-12-20-36/h6-7,9-12,14-15,17-22,24-25,34,39H,8,13,16,23,26-33H2,1-5H3,(H,48,54)(H,55,56)
InChIKeyNJMBIFFMAHLIKC-UHFFFAOYSA-N
XLogP9.53
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.02
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate
CID 123828352
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
4-[[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 66671694
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
CID 66671528
benzyl N-methyl-N-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamate
CID 58058123
tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate
CID 123966372
[1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803828
[1-[3-(4-ethyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 126602539
[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 158370487
4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid
CID 66671692
[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66770430

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid (CID 66671464) is [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCN(C(=O)O)c1ccc(N(C)C(=O)OC(C)(C)C)cc1Cc1ccccc1.
What is the InChIKey of [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid?
The InChIKey is NJMBIFFMAHLIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N5O7/c1-47(2,3)59-46(57)50(5)38-24-25-42(37(34-38)33-35-17-9-6-10-18-35)52(45(55)56)28-16-8-13-23-43(53)49(4)31-32-51-29-26-39(27-30-51)58-44(54)48-41-22-15-14-21-40(41)36-19-11-7-12-20-36/h6-7,9-12,14-15,17-22,24-25,34,39H,8,13,16,23,26-33H2,1-5H3,(H,48,54)(H,55,56).
What are the key properties of [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid?
[2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 806.02 g/mol, XLogP of 9.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 66671464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).