[1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate

C45H63N5O5 — CID 161033179

IUPAC[1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
SMILESCCC(=O)N(C)CCCN(C)C(=O)Cc1ccc(N(C)CCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C45H63N5O5/c1-6-42(51)47(3)28-15-29-48(4)44(53)34-36-21-23-39(24-22-36)46(2)27-14-8-11-20-43(52)49(5)32-33-50-30-25-40(26-31-50)55-45(54)35-38-18-12-13-19-41(38)37-16-9-7-10-17-37/h7,9-10,12-13,16-19,21-24,40H,6,8,11,14-15,20,25-35H2,1-5H3
InChIKeyIFOCJNXOYPHOEI-UHFFFAOYSA-N
MW754.03 g/mol
LogP6.32
Rot. Bonds21

About [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate

[1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate (PubChem CID 161033179) has the molecular formula C45H63N5O5 and a molecular weight of 754.03 g/mol. Its IUPAC name is [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate.

Molecular Properties

Compound Name[1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
PubChem CID161033179
Molecular FormulaC45H63N5O5
Molecular Weight754.03 g/mol
Exact Mass753.48
IUPAC Name[1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
SMILESCCC(=O)N(C)CCCN(C)C(=O)Cc1ccc(N(C)CCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C45H63N5O5/c1-6-42(51)47(3)28-15-29-48(4)44(53)34-36-21-23-39(24-22-36)46(2)27-14-8-11-20-43(52)49(5)32-33-50-30-25-40(26-31-50)55-45(54)35-38-18-12-13-19-41(38)37-16-9-7-10-17-37/h7,9-10,12-13,16-19,21-24,40H,6,8,11,14-15,20,25-35H2,1-5H3
InChIKeyIFOCJNXOYPHOEI-UHFFFAOYSA-N
XLogP6.32
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.03
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 159239128
[1-[2-[benzyl(methyl)amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 58514272
(1-butylpiperidin-4-yl) 2-(2-phenylphenyl)acetate
CID 59600654
1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
CID 58201590
ethane;[1-(4-oxopentyl)piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 160928471
[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
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
[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-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 158370487
[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
[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 72788735

Frequently Asked Questions

What is the IUPAC name of [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
The IUPAC name of [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate (CID 161033179) is [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate.
What is the SMILES notation for [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
The canonical SMILES for [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate is CCC(=O)N(C)CCCN(C)C(=O)Cc1ccc(N(C)CCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
The InChIKey is IFOCJNXOYPHOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N5O5/c1-6-42(51)47(3)28-15-29-48(4)44(53)34-36-21-23-39(24-22-36)46(2)27-14-8-11-20-43(52)49(5)32-33-50-30-25-40(26-31-50)55-45(54)35-38-18-12-13-19-41(38)37-16-9-7-10-17-37/h7,9-10,12-13,16-19,21-24,40H,6,8,11,14-15,20,25-35H2,1-5H3.
What are the key properties of [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
[1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate has a molecular weight of 754.03 g/mol, XLogP of 6.32, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate is sourced from PubChem (CID 161033179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).