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

C35H39F2N5O4 — CID 68671856

IUPACN-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)c2cncc(C(C)(F)F)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)co2)c1
InChIInChI=1S/C35H39F2N5O4/c1-22-13-25(16-26(14-22)34(45)42-12-8-11-30(42)33-39-23(2)21-46-33)32(44)40-29(15-24-9-6-5-7-10-24)31(43)20-41(4)28-17-27(18-38-19-28)35(3,36)37/h5-7,9-10,13-14,16-19,21,29-31,43H,8,11-12,15,20H2,1-4H3,(H,40,44)/t29-,30+,31+/m0/s1
InChIKeyIPNOFWXLUJGDCV-OJDZSJEKSA-N
MW631.72 g/mol
LogP5.61
Rot. Bonds11

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

N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68671856) has the molecular formula C35H39F2N5O4 and a molecular weight of 631.72 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID68671856
Molecular FormulaC35H39F2N5O4
Molecular Weight631.72 g/mol
Exact Mass631.30
IUPAC NameN-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)c2cncc(C(C)(F)F)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)co2)c1
InChIInChI=1S/C35H39F2N5O4/c1-22-13-25(16-26(14-22)34(45)42-12-8-11-30(42)33-39-23(2)21-46-33)32(44)40-29(15-24-9-6-5-7-10-24)31(43)20-41(4)28-17-27(18-38-19-28)35(3,36)37/h5-7,9-10,13-14,16-19,21,29-31,43H,8,11-12,15,20H2,1-4H3,(H,40,44)/t29-,30+,31+/m0/s1
InChIKeyIPNOFWXLUJGDCV-OJDZSJEKSA-N
XLogP5.61
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-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-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 68671856) is N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)c2cncc(C(C)(F)F)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)co2)c1.
What is the InChIKey of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is IPNOFWXLUJGDCV-OJDZSJEKSA-N. The full InChI is InChI=1S/C35H39F2N5O4/c1-22-13-25(16-26(14-22)34(45)42-12-8-11-30(42)33-39-23(2)21-46-33)32(44)40-29(15-24-9-6-5-7-10-24)31(43)20-41(4)28-17-27(18-38-19-28)35(3,36)37/h5-7,9-10,13-14,16-19,21,29-31,43H,8,11-12,15,20H2,1-4H3,(H,40,44)/t29-,30+,31+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 631.72 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68671856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).