tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide

C61H76F4N6O7 — CID 91103904

About tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide

tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide (PubChem CID 91103904) has the molecular formula C61H76F4N6O7 and a molecular weight of 1081.31 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
• PubChem CID: 91103904
• Molecular Formula: C61H76F4N6O7
• Molecular Weight: 1081.31 g/mol
• Exact Mass: 1080.57
• IUPAC Name: tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@@H]1[C@@H](O)C(N)Cc1cc(F)cc(F)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(C(=O)c3cccnc3)C2)c1
• InChI: InChI=1S/C36H43F2N3O4.C25H33F2N3O3/c1-4-11-40(12-5-2)36(45)30-15-24(3)14-28(19-30)33(42)20-29(16-25-17-31(37)21-32(38)18-25)34(43)27-9-7-13-41(23-27)35(44)26-8-6-10-39-22-26;1-25(2,3)33-24(32)30-10-9-29(15-17-7-5-4-6-8-17)16-22(30)23(31)21(28)13-18-11-19(26)14-20(27)12-18/h6,8,10,14-15,17-19,21-22,27,29,34,43H,4-5,7,9,11-13,16,20,23H2,1-3H3;4-8,11-12,14,21-23,31H,9-10,13,15-16,28H2,1-3H3/t27-,29-,34-;21?,22-,23+/m11/s1
• InChIKey: PEZGUZHLBSFKSA-DSNASLSVSA-N
• XLogP: 9.59
• TPSA: 169.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.31
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

The IUPAC name of tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide (CID 91103904) is tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide.

What is the SMILES notation for tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

The canonical SMILES for tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@@H]1[C@@H](O)C(N)Cc1cc(F)cc(F)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(C(=O)c3cccnc3)C2)c1.

What is the InChIKey of tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

The InChIKey is PEZGUZHLBSFKSA-DSNASLSVSA-N. The full InChI is InChI=1S/C36H43F2N3O4.C25H33F2N3O3/c1-4-11-40(12-5-2)36(45)30-15-24(3)14-28(19-30)33(42)20-29(16-25-17-31(37)21-32(38)18-25)34(43)27-9-7-13-41(23-27)35(44)26-8-6-10-39-22-26;1-25(2,3)33-24(32)30-10-9-29(15-17-7-5-4-6-8-17)16-22(30)23(31)21(28)13-18-11-19(26)14-20(27)12-18/h6,8,10,14-15,17-19,21-22,27,29,34,43H,4-5,7,9,11-13,16,20,23H2,1-3H3;4-8,11-12,14,21-23,31H,9-10,13,15-16,28H2,1-3H3/t27-,29-,34-;21?,22-,23+/m11/s1.

What are the key properties of tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide has a molecular weight of 1081.31 g/mol, XLogP of 9.59, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide is sourced from PubChem (CID 91103904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).