(2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide

C43H56N4O8S — CID 159821914

About (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide

(2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide (PubChem CID 159821914) has the molecular formula C43H56N4O8S and a molecular weight of 789.01 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide
• PubChem CID: 159821914
• Molecular Formula: C43H56N4O8S
• Molecular Weight: 789.01 g/mol
• Exact Mass: 788.38
• IUPAC Name: (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide
• SMILES: CCC[C@@H](CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H56N4O8S/c1-6-13-29(41(50)45-56(52,53)32-17-18-32)22-38(48)37-24-31(27-47(37)42(51)34(43(2,3)4)25-40(49)46-20-11-8-12-21-46)55-39-26-35(28-14-9-7-10-15-28)44-36-23-30(54-5)16-19-33(36)39/h7,9-10,14-16,19,23,26,29,31-32,34,37H,6,8,11-13,17-18,20-22,24-25,27H2,1-5H3,(H,45,50)/t29-,31+,34+,37-/m0/s1
• InChIKey: NMIQVGRGDJAAJI-AQMASNHJSA-N
• XLogP: 6.31
• TPSA: 152.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide?

The IUPAC name of (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide (CID 159821914) is (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide.

What is the SMILES notation for (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide?

The canonical SMILES for (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide is CCC[C@@H](CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide?

The InChIKey is NMIQVGRGDJAAJI-AQMASNHJSA-N. The full InChI is InChI=1S/C43H56N4O8S/c1-6-13-29(41(50)45-56(52,53)32-17-18-32)22-38(48)37-24-31(27-47(37)42(51)34(43(2,3)4)25-40(49)46-20-11-8-12-21-46)55-39-26-35(28-14-9-7-10-15-28)44-36-23-30(54-5)16-19-33(36)39/h7,9-10,14-16,19,23,26,29,31-32,34,37H,6,8,11-13,17-18,20-22,24-25,27H2,1-5H3,(H,45,50)/t29-,31+,34+,37-/m0/s1.

What are the key properties of (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide?

(2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide has a molecular weight of 789.01 g/mol, XLogP of 6.31, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide is sourced from PubChem (CID 159821914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).