[2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

C36H48N6O4 — CID 66793976

IUPAC[2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
SMILESCNCCCN(C)C(=O)c1ccc(NC(C)C(=O)N(C)CCN2CCC(c3cccc(-c4ccccc4)c3NC(=O)O)CC2)cc1
InChIInChI=1S/C36H48N6O4/c1-26(38-30-16-14-29(15-17-30)35(44)40(3)21-9-20-37-2)34(43)41(4)24-25-42-22-18-28(19-23-42)32-13-8-12-31(33(32)39-36(45)46)27-10-6-5-7-11-27/h5-8,10-17,26,28,37-39H,9,18-25H2,1-4H3,(H,45,46)
InChIKeyNUQAIANFIFEJGY-UHFFFAOYSA-N
MW628.82 g/mol
LogP5.26
Rot. Bonds14

About [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

[2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (PubChem CID 66793976) has the molecular formula C36H48N6O4 and a molecular weight of 628.82 g/mol. Its IUPAC name is [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
PubChem CID66793976
Molecular FormulaC36H48N6O4
Molecular Weight628.82 g/mol
Exact Mass628.37
IUPAC Name[2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
SMILESCNCCCN(C)C(=O)c1ccc(NC(C)C(=O)N(C)CCN2CCC(c3cccc(-c4ccccc4)c3NC(=O)O)CC2)cc1
InChIInChI=1S/C36H48N6O4/c1-26(38-30-16-14-29(15-17-30)35(44)40(3)21-9-20-37-2)34(43)41(4)24-25-42-22-18-28(19-23-42)32-13-8-12-31(33(32)39-36(45)46)27-10-6-5-7-11-27/h5-8,10-17,26,28,37-39H,9,18-25H2,1-4H3,(H,45,46)
InChIKeyNUQAIANFIFEJGY-UHFFFAOYSA-N
XLogP5.26
TPSA117.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The IUPAC name of [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (CID 66793976) is [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.
What is the SMILES notation for [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The canonical SMILES for [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is CNCCCN(C)C(=O)c1ccc(NC(C)C(=O)N(C)CCN2CCC(c3cccc(-c4ccccc4)c3NC(=O)O)CC2)cc1.
What is the InChIKey of [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The InChIKey is NUQAIANFIFEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O4/c1-26(38-30-16-14-29(15-17-30)35(44)40(3)21-9-20-37-2)34(43)41(4)24-25-42-22-18-28(19-23-42)32-13-8-12-31(33(32)39-36(45)46)27-10-6-5-7-11-27/h5-8,10-17,26,28,37-39H,9,18-25H2,1-4H3,(H,45,46).
What are the key properties of [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
[2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid has a molecular weight of 628.82 g/mol, XLogP of 5.26, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is sourced from PubChem (CID 66793976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).