(2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C48H60Cl2F6N10O7 — CID 174284579

About (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 174284579) has the molecular formula C48H60Cl2F6N10O7 and a molecular weight of 1073.96 g/mol. Its IUPAC name is (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 174284579
• Molecular Formula: C48H60Cl2F6N10O7
• Molecular Weight: 1073.96 g/mol
• Exact Mass: 1072.39
• IUPAC Name: (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CCC(C)[C@@H]2C[C@@H](C(=O)NC(C#N)c3cncc(Cl)c3)N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(C)(C)C)C2)[C@@H]1C(=O)NC(C#N)c1cncc(Cl)c1
• InChI: InChI=1S/C48H60Cl2F6N10O7/c1-24(2)32-11-13-65(37(32)40(68)62-34(18-58)28-15-31(50)22-60-20-28)42(70)38(64-44(72)48(54,55)56)46(8,9)12-10-25(3)29-16-35(39(67)61-33(17-57)27-14-30(49)21-59-19-27)66(23-29)41(69)36(26(4)73-45(5,6)7)63-43(71)47(51,52)53/h14-15,19-22,24-26,29,32-38H,10-13,16,23H2,1-9H3,(H,61,67)(H,62,68)(H,63,71)(H,64,72)/t25?,26-,29-,32?,33?,34?,35+,36+,37+,38-/m1/s1
• InChIKey: NZBPKXVCUQGPLG-IIWFNDBOSA-N
• XLogP: 6.68
• TPSA: 239.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.96
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 174284579) is (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CCC(C)[C@@H]2C[C@@H](C(=O)NC(C#N)c3cncc(Cl)c3)N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(C)(C)C)C2)[C@@H]1C(=O)NC(C#N)c1cncc(Cl)c1.

What is the InChIKey of (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is NZBPKXVCUQGPLG-IIWFNDBOSA-N. The full InChI is InChI=1S/C48H60Cl2F6N10O7/c1-24(2)32-11-13-65(37(32)40(68)62-34(18-58)28-15-31(50)22-60-20-28)42(70)38(64-44(72)48(54,55)56)46(8,9)12-10-25(3)29-16-35(39(67)61-33(17-57)27-14-30(49)21-59-19-27)66(23-29)41(69)36(26(4)73-45(5,6)7)63-43(71)47(51,52)53/h14-15,19-22,24-26,29,32-38H,10-13,16,23H2,1-9H3,(H,61,67)(H,62,68)(H,63,71)(H,64,72)/t25?,26-,29-,32?,33?,34?,35+,36+,37+,38-/m1/s1.

What are the key properties of (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 1073.96 g/mol, XLogP of 6.68, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5-chloro-3-pyridinyl)-cyanomethyl]-1-[(2S)-6-[(3S,5S)-5-[[(5-chloro-3-pyridinyl)-cyanomethyl]carbamoyl]-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]heptanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174284579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).