(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide

C32H37N5O5S — CID 59102487

IUPAC(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)[C@H](C(=O)Nc1cccnc1)C(C)C
InChIInChI=1S/C32H37N5O5S/c1-6-10-29(38)37(30(21(2)3)32(39)34-26-11-9-18-33-19-26)20-24-14-16-25(17-15-24)27-12-7-8-13-28(27)43(40,41)36-31-22(4)23(5)42-35-31/h7-9,11-19,21,30H,6,10,20H2,1-5H3,(H,34,39)(H,35,36)/t30-/m0/s1
InChIKeySUBZONQYKBBEPJ-PMERELPUSA-N
MW603.75 g/mol
LogP5.95
Rot. Bonds12

About (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide

(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide (PubChem CID 59102487) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide
PubChem CID59102487
Molecular FormulaC32H37N5O5S
Molecular Weight603.75 g/mol
Exact Mass603.25
IUPAC Name(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)[C@H](C(=O)Nc1cccnc1)C(C)C
InChIInChI=1S/C32H37N5O5S/c1-6-10-29(38)37(30(21(2)3)32(39)34-26-11-9-18-33-19-26)20-24-14-16-25(17-15-24)27-12-7-8-13-28(27)43(40,41)36-31-22(4)23(5)42-35-31/h7-9,11-19,21,30H,6,10,20H2,1-5H3,(H,34,39)(H,35,36)/t30-/m0/s1
InChIKeySUBZONQYKBBEPJ-PMERELPUSA-N
XLogP5.95
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide?
The IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide (CID 59102487) is (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide.
What is the SMILES notation for (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide?
The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)[C@H](C(=O)Nc1cccnc1)C(C)C.
What is the InChIKey of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide?
The InChIKey is SUBZONQYKBBEPJ-PMERELPUSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-6-10-29(38)37(30(21(2)3)32(39)34-26-11-9-18-33-19-26)20-24-14-16-25(17-15-24)27-12-7-8-13-28(27)43(40,41)36-31-22(4)23(5)42-35-31/h7-9,11-19,21,30H,6,10,20H2,1-5H3,(H,34,39)(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide?
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide has a molecular weight of 603.75 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 59102487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).