[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C43H64N6O4S — CID 66799526

IUPAC[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCNCCCN(C)C(=O)c1ccc(CN(CCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)CC(C)(C)C)s1
InChIInChI=1S/C43H64N6O4S/c1-43(2,3)33-48(32-36-21-22-39(54-36)41(51)46(6)26-15-25-44-4)27-14-8-11-20-40(50)45(5)30-31-47-28-23-35(24-29-47)49(42(52)53)38-19-13-12-18-37(38)34-16-9-7-10-17-34/h7,9-10,12-13,16-19,21-22,35,44H,8,11,14-15,20,23-33H2,1-6H3,(H,52,53)
InChIKeyAHWJGBULWWAUEF-UHFFFAOYSA-N
MW761.09 g/mol
LogP7.61
Rot. Bonds20

About [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 66799526) has the molecular formula C43H64N6O4S and a molecular weight of 761.09 g/mol. Its IUPAC name is [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
PubChem CID66799526
Molecular FormulaC43H64N6O4S
Molecular Weight761.09 g/mol
Exact Mass760.47
IUPAC Name[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCNCCCN(C)C(=O)c1ccc(CN(CCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)CC(C)(C)C)s1
InChIInChI=1S/C43H64N6O4S/c1-43(2,3)33-48(32-36-21-22-39(54-36)41(51)46(6)26-15-25-44-4)27-14-8-11-20-40(50)45(5)30-31-47-28-23-35(24-29-47)49(42(52)53)38-19-13-12-18-37(38)34-16-9-7-10-17-34/h7,9-10,12-13,16-19,21-22,35,44H,8,11,14-15,20,23-33H2,1-6H3,(H,52,53)
InChIKeyAHWJGBULWWAUEF-UHFFFAOYSA-N
XLogP7.61
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.09
LogP ≤ 57.61
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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Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The IUPAC name of [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 66799526) is [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The canonical SMILES for [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is CNCCCN(C)C(=O)c1ccc(CN(CCCCCC(=O)N(C)CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)CC(C)(C)C)s1.
What is the InChIKey of [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The InChIKey is AHWJGBULWWAUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N6O4S/c1-43(2,3)33-48(32-36-21-22-39(54-36)41(51)46(6)26-15-25-44-4)27-14-8-11-20-40(50)45(5)30-31-47-28-23-35(24-29-47)49(42(52)53)38-19-13-12-18-37(38)34-16-9-7-10-17-34/h7,9-10,12-13,16-19,21-22,35,44H,8,11,14-15,20,23-33H2,1-6H3,(H,52,53).
What are the key properties of [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 761.09 g/mol, XLogP of 7.61, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 66799526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).