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

C28H36N4O5S — CID 69184342

IUPAC(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide
SMILESCCC(=O)N(C)[C@H](C(=O)NCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)[C@@H](C)CC
InChIInChI=1S/C28H36N4O5S/c1-7-18(3)26(32(6)25(33)8-2)27(34)29-17-21-13-15-22(16-14-21)23-11-9-10-12-24(23)38(35,36)31-28-19(4)20(5)30-37-28/h9-16,18,26,31H,7-8,17H2,1-6H3,(H,29,34)/t18-,26-/m0/s1
InChIKeyFJPYWSXNPNXCSZ-QYBDOPJKSA-N
MW540.69 g/mol
LogP4.66
Rot. Bonds11

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

(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide (PubChem CID 69184342) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide
PubChem CID69184342
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide
SMILESCCC(=O)N(C)[C@H](C(=O)NCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)[C@@H](C)CC
InChIInChI=1S/C28H36N4O5S/c1-7-18(3)26(32(6)25(33)8-2)27(34)29-17-21-13-15-22(16-14-21)23-11-9-10-12-24(23)38(35,36)31-28-19(4)20(5)30-37-28/h9-16,18,26,31H,7-8,17H2,1-6H3,(H,29,34)/t18-,26-/m0/s1
InChIKeyFJPYWSXNPNXCSZ-QYBDOPJKSA-N
XLogP4.66
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide?
The IUPAC name of (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide (CID 69184342) is (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide.
What is the SMILES notation for (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide?
The canonical SMILES for (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide is CCC(=O)N(C)[C@H](C(=O)NCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide?
The InChIKey is FJPYWSXNPNXCSZ-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-7-18(3)26(32(6)25(33)8-2)27(34)29-17-21-13-15-22(16-14-21)23-11-9-10-12-24(23)38(35,36)31-28-19(4)20(5)30-37-28/h9-16,18,26,31H,7-8,17H2,1-6H3,(H,29,34)/t18-,26-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide?
(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide has a molecular weight of 540.69 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide is sourced from PubChem (CID 69184342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).