1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C29H33N5O4S — CID 68962485

IUPAC1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cc(C)on3)c2)n1
InChIInChI=1S/C29H33N5O4S/c1-19-18-39-27(30-19)17-34(4)29(37)23-12-8-11-22(15-23)28(36)31-24(14-21-9-6-5-7-10-21)25(35)16-33(3)26-13-20(2)38-32-26/h5-13,15,18,24-25,35H,14,16-17H2,1-4H3,(H,31,36)/t24-,25+/m0/s1
InChIKeyCFUHFLRPJDAHNR-LOSJGSFVSA-N
MW547.68 g/mol
LogP3.86
Rot. Bonds11

About 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68962485) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID68962485
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cc(C)on3)c2)n1
InChIInChI=1S/C29H33N5O4S/c1-19-18-39-27(30-19)17-34(4)29(37)23-12-8-11-22(15-23)28(36)31-24(14-21-9-6-5-7-10-21)25(35)16-33(3)26-13-20(2)38-32-26/h5-13,15,18,24-25,35H,14,16-17H2,1-4H3,(H,31,36)/t24-,25+/m0/s1
InChIKeyCFUHFLRPJDAHNR-LOSJGSFVSA-N
XLogP3.86
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68960738
1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-methyl-5-(methylsulfanylmethyl)-2-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68670220
1-N-[3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68956254
1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68960971
1-N-[3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68958765
1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-prop-1-en-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68670507
1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570208
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68961065
1-N-[(2S,3R)-4-[(3,4-dimethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570116
1-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570152
1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569859
1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 25175994

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68962485) is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cc(C)on3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is CFUHFLRPJDAHNR-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-19-18-39-27(30-19)17-34(4)29(37)23-12-8-11-22(15-23)28(36)31-24(14-21-9-6-5-7-10-21)25(35)16-33(3)26-13-20(2)38-32-26/h5-13,15,18,24-25,35H,14,16-17H2,1-4H3,(H,31,36)/t24-,25+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 547.68 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68962485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).