N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C35H40FN5O3S — CID 25253414

IUPACN-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)c2)n1
InChIInChI=1S/C35H40FN5O3S/c1-23-22-45-33(39-23)30-13-8-14-41(30)34(44)27-12-7-11-26(17-27)32(43)40-29(16-24-9-5-4-6-10-24)31(42)21-38-19-25-15-28(20-37-18-25)35(2,3)36/h4-7,9-12,15,17-18,20,22,29-31,38,42H,8,13-14,16,19,21H2,1-3H3,(H,40,43)/t29-,30+,31+/m0/s1
InChIKeyDMLXFJJYCFLQHU-OJDZSJEKSA-N
MW629.80 g/mol
LogP5.52
Rot. Bonds12

About N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 25253414) has the molecular formula C35H40FN5O3S and a molecular weight of 629.80 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID25253414
Molecular FormulaC35H40FN5O3S
Molecular Weight629.80 g/mol
Exact Mass629.28
IUPAC NameN-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)c2)n1
InChIInChI=1S/C35H40FN5O3S/c1-23-22-45-33(39-23)30-13-8-14-41(30)34(44)27-12-7-11-26(17-27)32(43)40-29(16-24-9-5-4-6-10-24)31(42)21-38-19-25-15-28(20-37-18-25)35(2,3)36/h4-7,9-12,15,17-18,20,22,29-31,38,42H,8,13-14,16,19,21H2,1-3H3,(H,40,43)/t29-,30+,31+/m0/s1
InChIKeyDMLXFJJYCFLQHU-OJDZSJEKSA-N
XLogP5.52
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 25253414) is N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)c2)n1.
What is the InChIKey of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is DMLXFJJYCFLQHU-OJDZSJEKSA-N. The full InChI is InChI=1S/C35H40FN5O3S/c1-23-22-45-33(39-23)30-13-8-14-41(30)34(44)27-12-7-11-26(17-27)32(43)40-29(16-24-9-5-4-6-10-24)31(42)21-38-19-25-15-28(20-37-18-25)35(2,3)36/h4-7,9-12,15,17-18,20,22,29-31,38,42H,8,13-14,16,19,21H2,1-3H3,(H,40,43)/t29-,30+,31+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 629.80 g/mol, XLogP of 5.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 25253414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).