2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid

C35H44N4O5 — CID 66671528

IUPAC2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
SMILESCc1cc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1C(=O)O
InChIInChI=1S/C35H44N4O5/c1-26-25-28(16-17-30(26)34(41)42)36-20-10-4-7-15-33(40)38(2)23-24-39-21-18-29(19-22-39)44-35(43)37-32-14-9-8-13-31(32)27-11-5-3-6-12-27/h3,5-6,8-9,11-14,16-17,25,29,36H,4,7,10,15,18-24H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyCVBGYEWTERXTSY-UHFFFAOYSA-N
MW600.76 g/mol
LogP6.50
Rot. Bonds14

About 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid

2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid (PubChem CID 66671528) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
PubChem CID66671528
Molecular FormulaC35H44N4O5
Molecular Weight600.76 g/mol
Exact Mass600.33
IUPAC Name2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
SMILESCc1cc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1C(=O)O
InChIInChI=1S/C35H44N4O5/c1-26-25-28(16-17-30(26)34(41)42)36-20-10-4-7-15-33(40)38(2)23-24-39-21-18-29(19-22-39)44-35(43)37-32-14-9-8-13-31(32)27-11-5-3-6-12-27/h3,5-6,8-9,11-14,16-17,25,29,36H,4,7,10,15,18-24H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyCVBGYEWTERXTSY-UHFFFAOYSA-N
XLogP6.50
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671480
[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-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671473
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 158370487
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
tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate
CID 123828352
[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66770430
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 72788735
[1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756087

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid (CID 66671528) is 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid is Cc1cc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid?
The InChIKey is CVBGYEWTERXTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-26-25-28(16-17-30(26)34(41)42)36-20-10-4-7-15-33(40)38(2)23-24-39-21-18-29(19-22-39)44-35(43)37-32-14-9-8-13-31(32)27-11-5-3-6-12-27/h3,5-6,8-9,11-14,16-17,25,29,36H,4,7,10,15,18-24H2,1-2H3,(H,37,43)(H,41,42).
What are the key properties of 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid?
2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid has a molecular weight of 600.76 g/mol, XLogP of 6.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid is sourced from PubChem (CID 66671528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).