3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide

C35H38N6O4S — CID 59570052

IUPAC3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1csc(CNC(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C35H38N6O4S/c1-22(2)29-11-25(16-36-18-29)17-37-19-31(42)30(12-24-7-5-4-6-8-24)41-34(44)27-13-26(14-28(15-27)35-38-9-10-45-35)33(43)39-20-32-40-23(3)21-46-32/h4-11,13-16,18,21-22,30-31,37,42H,12,17,19-20H2,1-3H3,(H,39,43)(H,41,44)/t30-,31+/m0/s1
InChIKeyYFXSBWZFRGWSEQ-IOWSJCHKSA-N
MW638.79 g/mol
LogP5.05
Rot. Bonds14

About 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 59570052) has the molecular formula C35H38N6O4S and a molecular weight of 638.79 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID59570052
Molecular FormulaC35H38N6O4S
Molecular Weight638.79 g/mol
Exact Mass638.27
IUPAC Name3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1csc(CNC(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C35H38N6O4S/c1-22(2)29-11-25(16-36-18-29)17-37-19-31(42)30(12-24-7-5-4-6-8-24)41-34(44)27-13-26(14-28(15-27)35-38-9-10-45-35)33(43)39-20-32-40-23(3)21-46-32/h4-11,13-16,18,21-22,30-31,37,42H,12,17,19-20H2,1-3H3,(H,39,43)(H,41,44)/t30-,31+/m0/s1
InChIKeyYFXSBWZFRGWSEQ-IOWSJCHKSA-N
XLogP5.05
TPSA142.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyridin-3-ylbenzene-1,3-dicarboxamide
CID 59569837
1-N-[(2R,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569681
5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570043
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
CID 68672013
5-(diethylamino)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569811
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(2-propan-2-yl-4-pyridinyl)methylamino]butan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569897
3-N-[(2S,3R)-4-[(2,6-dimethyl-5-propan-2-yl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569650
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-prop-1-en-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569762
1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
CID 58802665
1-N-[(2S)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
CID 71215428
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide
CID 59569752
3-N-[(2S,3R)-3-hydroxy-4-[methyl-(2-propan-2-yl-4-pyridinyl)amino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68670725

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide (CID 59570052) is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide is Cc1csc(CNC(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)cc(-c3ncco3)c2)n1.
What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is YFXSBWZFRGWSEQ-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H38N6O4S/c1-22(2)29-11-25(16-36-18-29)17-37-19-31(42)30(12-24-7-5-4-6-8-24)41-34(44)27-13-26(14-28(15-27)35-38-9-10-45-35)33(43)39-20-32-40-23(3)21-46-32/h4-11,13-16,18,21-22,30-31,37,42H,12,17,19-20H2,1-3H3,(H,39,43)(H,41,44)/t30-,31+/m0/s1.
What are the key properties of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 638.79 g/mol, XLogP of 5.05, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 59570052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).