N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide

C27H38N2O5S — CID 58780868

IUPACN-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide
SMILESC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)NCCC(C)(C)C
InChIInChI=1S/C27H38N2O5S/c1-19(25(31)28-15-14-27(2,3)4)16-24(30)23(17-20-10-7-6-8-11-20)29-26(32)21-12-9-13-22(18-21)35(5,33)34/h6-13,18-19,23-24,30H,14-17H2,1-5H3,(H,28,31)(H,29,32)/t19-,23+,24+/m1/s1
InChIKeyYSHQWXMZPYKBEO-YGOYIFOWSA-N
MW502.68 g/mol
LogP3.37
Rot. Bonds11

About N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide

N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide (PubChem CID 58780868) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide
PubChem CID58780868
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC NameN-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide
SMILESC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)NCCC(C)(C)C
InChIInChI=1S/C27H38N2O5S/c1-19(25(31)28-15-14-27(2,3)4)16-24(30)23(17-20-10-7-6-8-11-20)29-26(32)21-12-9-13-22(18-21)35(5,33)34/h6-13,18-19,23-24,30H,14-17H2,1-5H3,(H,28,31)(H,29,32)/t19-,23+,24+/m1/s1
InChIKeyYSHQWXMZPYKBEO-YGOYIFOWSA-N
XLogP3.37
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide (CID 58780868) is N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide is C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)NCCC(C)(C)C.
What is the InChIKey of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide?
The InChIKey is YSHQWXMZPYKBEO-YGOYIFOWSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-19(25(31)28-15-14-27(2,3)4)16-24(30)23(17-20-10-7-6-8-11-20)29-26(32)21-12-9-13-22(18-21)35(5,33)34/h6-13,18-19,23-24,30H,14-17H2,1-5H3,(H,28,31)(H,29,32)/t19-,23+,24+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide?
N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide has a molecular weight of 502.68 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 58780868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).