1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C34H38N4O4S — CID 45136833

IUPAC1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-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)[C@H]3C[C@@H](OCc4ccccc4)CN3)c2)n1
InChIInChI=1S/C34H38N4O4S/c1-23-22-43-31(36-23)20-38(2)34(41)27-15-9-14-26(17-27)33(40)37-30(16-24-10-5-3-6-11-24)32(39)29-18-28(19-35-29)42-21-25-12-7-4-8-13-25/h3-15,17,22,28-30,32,35,39H,16,18-21H2,1-2H3,(H,37,40)/t28-,29-,30+,32-/m1/s1
InChIKeyLOJIVQKKGMCRMB-IBKYNAJHSA-N
MW598.77 g/mol
LogP4.37
Rot. Bonds12

About 1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 45136833) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is 1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID45136833
Molecular FormulaC34H38N4O4S
Molecular Weight598.77 g/mol
Exact Mass598.26
IUPAC Name1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-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)[C@H]3C[C@@H](OCc4ccccc4)CN3)c2)n1
InChIInChI=1S/C34H38N4O4S/c1-23-22-43-31(36-23)20-38(2)34(41)27-15-9-14-26(17-27)33(40)37-30(16-24-10-5-3-6-11-24)32(39)29-18-28(19-35-29)42-21-25-12-7-4-8-13-25/h3-15,17,22,28-30,32,35,39H,16,18-21H2,1-2H3,(H,37,40)/t28-,29-,30+,32-/m1/s1
InChIKeyLOJIVQKKGMCRMB-IBKYNAJHSA-N
XLogP4.37
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 45381696
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-[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
3-(fluoromethyl)-N-[1-hydroxy-3-phenyl-1-(4-phenylmethoxypyrrolidin-2-yl)propan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 75114068
3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45380487
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
3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 67514749
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-[(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)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 70279382
N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 70235705

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-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-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 45136833) is 1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-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-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-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-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-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)[C@H]3C[C@@H](OCc4ccccc4)CN3)c2)n1.
What is the InChIKey of 1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is LOJIVQKKGMCRMB-IBKYNAJHSA-N. The full InChI is InChI=1S/C34H38N4O4S/c1-23-22-43-31(36-23)20-38(2)34(41)27-15-9-14-26(17-27)33(40)37-30(16-24-10-5-3-6-11-24)32(39)29-18-28(19-35-29)42-21-25-12-7-4-8-13-25/h3-15,17,22,28-30,32,35,39H,16,18-21H2,1-2H3,(H,37,40)/t28-,29-,30+,32-/m1/s1.
What are the key properties of 1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 598.77 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 45136833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).