(3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide

C33H38N4O3S — CID 59063803

IUPAC(3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4cnc(C)n4C)C(=O)C[C@@H](C)c4ccccc4)cc32)cc1
InChIInChI=1S/C33H38N4O3S/c1-23-13-17-30(18-14-23)41(39,40)35-32-12-8-11-27-15-16-28(20-31(27)32)37(22-29-21-34-25(3)36(29)4)33(38)19-24(2)26-9-6-5-7-10-26/h5-7,9-10,13-18,20-21,24,32,35H,8,11-12,19,22H2,1-4H3/t24-,32-/m1/s1
InChIKeySDMCXZLIIITUOO-GPNASLBKSA-N
MW570.76 g/mol
LogP6.12
Rot. Bonds9

About (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide

(3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide (PubChem CID 59063803) has the molecular formula C33H38N4O3S and a molecular weight of 570.76 g/mol. Its IUPAC name is (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
PubChem CID59063803
Molecular FormulaC33H38N4O3S
Molecular Weight570.76 g/mol
Exact Mass570.27
IUPAC Name(3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4cnc(C)n4C)C(=O)C[C@@H](C)c4ccccc4)cc32)cc1
InChIInChI=1S/C33H38N4O3S/c1-23-13-17-30(18-14-23)41(39,40)35-32-12-8-11-27-15-16-28(20-31(27)32)37(22-29-21-34-25(3)36(29)4)33(38)19-24(2)26-9-6-5-7-10-26/h5-7,9-10,13-18,20-21,24,32,35H,8,11-12,19,22H2,1-4H3/t24-,32-/m1/s1
InChIKeySDMCXZLIIITUOO-GPNASLBKSA-N
XLogP6.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
The IUPAC name of (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide (CID 59063803) is (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4cnc(C)n4C)C(=O)C[C@@H](C)c4ccccc4)cc32)cc1.
What is the InChIKey of (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
The InChIKey is SDMCXZLIIITUOO-GPNASLBKSA-N. The full InChI is InChI=1S/C33H38N4O3S/c1-23-13-17-30(18-14-23)41(39,40)35-32-12-8-11-27-15-16-28(20-31(27)32)37(22-29-21-34-25(3)36(29)4)33(38)19-24(2)26-9-6-5-7-10-26/h5-7,9-10,13-18,20-21,24,32,35H,8,11-12,19,22H2,1-4H3/t24-,32-/m1/s1.
What are the key properties of (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
(3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide has a molecular weight of 570.76 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 59063803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).