tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C64H71F4N5O6 — CID 158156264

About tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 158156264) has the molecular formula C64H71F4N5O6 and a molecular weight of 1082.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 158156264
• Molecular Formula: C64H71F4N5O6
• Molecular Weight: 1082.29 g/mol
• Exact Mass: 1081.53
• IUPAC Name: tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccc(CCc2ccccc2)cn1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(CCc3ccccc3)cn2)c1
• InChI: InChI=1S/C37H41F2N3O3.C27H30F2N2O3/c1-4-15-42(16-5-2)37(45)30-18-25(3)17-29(22-30)36(44)41-34(21-28-19-31(38)23-32(39)20-28)35(43)33-14-13-27(24-40-33)12-11-26-9-7-6-8-10-26;1-27(2,3)34-26(33)31-24(15-20-13-21(28)16-22(29)14-20)25(32)23-12-11-19(17-30-23)10-9-18-7-5-4-6-8-18/h6-10,13-14,17-20,22-24,34-35,43H,4-5,11-12,15-16,21H2,1-3H3,(H,41,44);4-8,11-14,16-17,24-25,32H,9-10,15H2,1-3H3,(H,31,33)/t34-,35?;24-,25?/m00/s1
• InChIKey: FVSNBUPEUDEJEF-MTYNQJLFSA-N
• XLogP: 12.10
• TPSA: 153.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.29
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 158156264) is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccc(CCc2ccccc2)cn1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(CCc3ccccc3)cn2)c1.

What is the InChIKey of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is FVSNBUPEUDEJEF-MTYNQJLFSA-N. The full InChI is InChI=1S/C37H41F2N3O3.C27H30F2N2O3/c1-4-15-42(16-5-2)37(45)30-18-25(3)17-29(22-30)36(44)41-34(21-28-19-31(38)23-32(39)20-28)35(43)33-14-13-27(24-40-33)12-11-26-9-7-6-8-10-26;1-27(2,3)34-26(33)31-24(15-20-13-21(28)16-22(29)14-20)25(32)23-12-11-19(17-30-23)10-9-18-7-5-4-6-8-18/h6-10,13-14,17-20,22-24,34-35,43H,4-5,11-12,15-16,21H2,1-3H3,(H,41,44);4-8,11-14,16-17,24-25,32H,9-10,15H2,1-3H3,(H,31,33)/t34-,35?;24-,25?/m00/s1.

What are the key properties of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 1082.29 g/mol, XLogP of 12.10, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 158156264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).