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]-5-(1,3-oxazol-2-yl)benzamide

C38H41FN6O4S — CID 25253110

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]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C38H41FN6O4S/c1-24-23-50-36(43-24)32-10-7-12-45(32)37(48)29-17-27(16-28(18-29)35-42-11-13-49-35)34(47)44-31(15-25-8-5-4-6-9-25)33(46)22-41-20-26-14-30(21-40-19-26)38(2,3)39/h4-6,8-9,11,13-14,16-19,21,23,31-33,41,46H,7,10,12,15,20,22H2,1-3H3,(H,44,47)/t31-,32+,33+/m0/s1
InChIKeyRLYUCJHGMIXNSO-WIHCDAFUSA-N
MW696.85 g/mol
LogP6.18
Rot. Bonds13

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]-5-(1,3-oxazol-2-yl)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]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 25253110) has the molecular formula C38H41FN6O4S and a molecular weight of 696.85 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]-5-(1,3-oxazol-2-yl)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]-5-(1,3-oxazol-2-yl)benzamide
PubChem CID25253110
Molecular FormulaC38H41FN6O4S
Molecular Weight696.85 g/mol
Exact Mass696.29
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]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C38H41FN6O4S/c1-24-23-50-36(43-24)32-10-7-12-45(32)37(48)29-17-27(16-28(18-29)35-42-11-13-49-35)34(47)44-31(15-25-8-5-4-6-9-25)33(46)22-41-20-26-14-30(21-40-19-26)38(2,3)39/h4-6,8-9,11,13-14,16-19,21,23,31-33,41,46H,7,10,12,15,20,22H2,1-3H3,(H,44,47)/t31-,32+,33+/m0/s1
InChIKeyRLYUCJHGMIXNSO-WIHCDAFUSA-N
XLogP6.18
TPSA133.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-5-(1,3-oxazol-2-yl)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]-5-(1,3-oxazol-2-yl)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]-5-(1,3-oxazol-2-yl)benzamide (CID 25253110) 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]-5-(1,3-oxazol-2-yl)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]-5-(1,3-oxazol-2-yl)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]-5-(1,3-oxazol-2-yl)benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)cc(-c3ncco3)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]-5-(1,3-oxazol-2-yl)benzamide?
The InChIKey is RLYUCJHGMIXNSO-WIHCDAFUSA-N. The full InChI is InChI=1S/C38H41FN6O4S/c1-24-23-50-36(43-24)32-10-7-12-45(32)37(48)29-17-27(16-28(18-29)35-42-11-13-49-35)34(47)44-31(15-25-8-5-4-6-9-25)33(46)22-41-20-26-14-30(21-40-19-26)38(2,3)39/h4-6,8-9,11,13-14,16-19,21,23,31-33,41,46H,7,10,12,15,20,22H2,1-3H3,(H,44,47)/t31-,32+,33+/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]-5-(1,3-oxazol-2-yl)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]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 696.85 g/mol, XLogP of 6.18, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 25253110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).