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

C37H45FN6O3S — CID 25252954

IUPAC3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)cc(N(C)C)c2)n1
InChIInChI=1S/C37H45FN6O3S/c1-24-23-48-35(41-24)32-12-9-13-44(32)36(47)28-16-27(17-30(18-28)43(4)5)34(46)42-31(15-25-10-7-6-8-11-25)33(45)22-40-20-26-14-29(21-39-19-26)37(2,3)38/h6-8,10-11,14,16-19,21,23,31-33,40,45H,9,12-13,15,20,22H2,1-5H3,(H,42,46)/t31-,32+,33+/m0/s1
InChIKeyHUQNGJGJJFNXPG-WIHCDAFUSA-N
MW672.87 g/mol
LogP5.59
Rot. Bonds13

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

3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 25252954) has the molecular formula C37H45FN6O3S and a molecular weight of 672.87 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID25252954
Molecular FormulaC37H45FN6O3S
Molecular Weight672.87 g/mol
Exact Mass672.33
IUPAC Name3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)cc(N(C)C)c2)n1
InChIInChI=1S/C37H45FN6O3S/c1-24-23-48-35(41-24)32-12-9-13-44(32)36(47)28-16-27(17-30(18-28)43(4)5)34(46)42-31(15-25-10-7-6-8-11-25)33(45)22-40-20-26-14-29(21-39-19-26)37(2,3)38/h6-8,10-11,14,16-19,21,23,31-33,40,45H,9,12-13,15,20,22H2,1-5H3,(H,42,46)/t31-,32+,33+/m0/s1
InChIKeyHUQNGJGJJFNXPG-WIHCDAFUSA-N
XLogP5.59
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(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 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 25252954) is 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)cc(N(C)C)c2)n1.
What is the InChIKey of 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is HUQNGJGJJFNXPG-WIHCDAFUSA-N. The full InChI is InChI=1S/C37H45FN6O3S/c1-24-23-48-35(41-24)32-12-9-13-44(32)36(47)28-16-27(17-30(18-28)43(4)5)34(46)42-31(15-25-10-7-6-8-11-25)33(45)22-40-20-26-14-29(21-39-19-26)37(2,3)38/h6-8,10-11,14,16-19,21,23,31-33,40,45H,9,12-13,15,20,22H2,1-5H3,(H,42,46)/t31-,32+,33+/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 672.87 g/mol, XLogP of 5.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 25252954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).