[4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

C48H50N6O8S — CID 159665617

IUPAC[4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESCOCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12.CS(=O)(=O)OCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIInChI=1S/C24H25N3O5S.C24H25N3O3/c1-33(30,31)32-15-17-11-12-20(19-9-3-2-8-18(17)19)23(28)27-21-10-5-13-25-22(21)24(29)26-14-16-6-4-7-16;1-30-15-17-11-12-20(19-9-3-2-8-18(17)19)23(28)27-21-10-5-13-25-22(21)24(29)26-14-16-6-4-7-16/h2-3,5,8-13,16H,4,6-7,14-15H2,1H3,(H,26,29)(H,27,28);2-3,5,8-13,16H,4,6-7,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyMTJAUEALPVTRMY-UHFFFAOYSA-N
MW871.03 g/mol
LogP7.66
Rot. Bonds15

About [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

[4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 159665617) has the molecular formula C48H50N6O8S and a molecular weight of 871.03 g/mol. Its IUPAC name is [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name[4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
PubChem CID159665617
Molecular FormulaC48H50N6O8S
Molecular Weight871.03 g/mol
Exact Mass870.34
IUPAC Name[4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESCOCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12.CS(=O)(=O)OCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIInChI=1S/C24H25N3O5S.C24H25N3O3/c1-33(30,31)32-15-17-11-12-20(19-9-3-2-8-18(17)19)23(28)27-21-10-5-13-25-22(21)24(29)26-14-16-6-4-7-16;1-30-15-17-11-12-20(19-9-3-2-8-18(17)19)23(28)27-21-10-5-13-25-22(21)24(29)26-14-16-6-4-7-16/h2-3,5,8-13,16H,4,6-7,14-15H2,1H3,(H,26,29)(H,27,28);2-3,5,8-13,16H,4,6-7,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyMTJAUEALPVTRMY-UHFFFAOYSA-N
XLogP7.66
TPSA194.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.03
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (CID 159665617) is [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is COCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12.CS(=O)(=O)OCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12.
What is the InChIKey of [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is MTJAUEALPVTRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S.C24H25N3O3/c1-33(30,31)32-15-17-11-12-20(19-9-3-2-8-18(17)19)23(28)27-21-10-5-13-25-22(21)24(29)26-14-16-6-4-7-16;1-30-15-17-11-12-20(19-9-3-2-8-18(17)19)23(28)27-21-10-5-13-25-22(21)24(29)26-14-16-6-4-7-16/h2-3,5,8-13,16H,4,6-7,14-15H2,1H3,(H,26,29)(H,27,28);2-3,5,8-13,16H,4,6-7,14-15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
[4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 871.03 g/mol, XLogP of 7.66, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 159665617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).