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

C29H38N4O5S — CID 69181795

IUPAC(2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide
SMILESCCCCC(=O)N(C)[C@H](C(=O)NCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C)C
InChIInChI=1S/C29H38N4O5S/c1-7-8-13-26(34)33(6)27(19(2)3)28(35)30-18-22-14-16-23(17-15-22)24-11-9-10-12-25(24)39(36,37)32-29-20(4)21(5)31-38-29/h9-12,14-17,19,27,32H,7-8,13,18H2,1-6H3,(H,30,35)/t27-/m0/s1
InChIKeyVVWSMTPFHVVIDM-MHZLTWQESA-N
MW554.71 g/mol
LogP5.05
Rot. Bonds12

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

(2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide (PubChem CID 69181795) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide
PubChem CID69181795
Molecular FormulaC29H38N4O5S
Molecular Weight554.71 g/mol
Exact Mass554.26
IUPAC Name(2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide
SMILESCCCCC(=O)N(C)[C@H](C(=O)NCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C)C
InChIInChI=1S/C29H38N4O5S/c1-7-8-13-26(34)33(6)27(19(2)3)28(35)30-18-22-14-16-23(17-15-22)24-11-9-10-12-25(24)39(36,37)32-29-20(4)21(5)31-38-29/h9-12,14-17,19,27,32H,7-8,13,18H2,1-6H3,(H,30,35)/t27-/m0/s1
InChIKeyVVWSMTPFHVVIDM-MHZLTWQESA-N
XLogP5.05
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide?
The IUPAC name of (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide (CID 69181795) is (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide?
The canonical SMILES for (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide is CCCCC(=O)N(C)[C@H](C(=O)NCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C)C.
What is the InChIKey of (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide?
The InChIKey is VVWSMTPFHVVIDM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-7-8-13-26(34)33(6)27(19(2)3)28(35)30-18-22-14-16-23(17-15-22)24-11-9-10-12-25(24)39(36,37)32-29-20(4)21(5)31-38-29/h9-12,14-17,19,27,32H,7-8,13,18H2,1-6H3,(H,30,35)/t27-/m0/s1.
What are the key properties of (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide?
(2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide has a molecular weight of 554.71 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide is sourced from PubChem (CID 69181795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).