(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C31H34F2N8O10 — CID 166932049

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 166932049) has the molecular formula C31H34F2N8O10 and a molecular weight of 716.65 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 166932049
• Molecular Formula: C31H34F2N8O10
• Molecular Weight: 716.65 g/mol
• Exact Mass: 716.24
• IUPAC Name: (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cccc12
• InChI: InChI=1S/C31H34F2N8O10/c32-31(33)12-16(13-34)41(15-31)24(44)14-37-29(50)18-10-11-36-27-17(18)2-1-3-19(27)38-22(42)6-7-23(43)39-21(5-9-26(47)48)30(51)40-20(28(35)49)4-8-25(45)46/h1-3,10-11,16,20-21H,4-9,12,14-15H2,(H2,35,49)(H,37,50)(H,38,42)(H,39,43)(H,40,51)(H,45,46)(H,47,48)/t16?,20-,21-/m0/s1
• InChIKey: SVUZBTIXEOYLOI-ZMAUEPLISA-N
• XLogP: -0.37
• TPSA: 291.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.65
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 166932049) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cccc12.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is SVUZBTIXEOYLOI-ZMAUEPLISA-N. The full InChI is InChI=1S/C31H34F2N8O10/c32-31(33)12-16(13-34)41(15-31)24(44)14-37-29(50)18-10-11-36-27-17(18)2-1-3-19(27)38-22(42)6-7-23(43)39-21(5-9-26(47)48)30(51)40-20(28(35)49)4-8-25(45)46/h1-3,10-11,16,20-21H,4-9,12,14-15H2,(H2,35,49)(H,37,50)(H,38,42)(H,39,43)(H,40,51)(H,45,46)(H,47,48)/t16?,20-,21-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 716.65 g/mol, XLogP of -0.37, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166932049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).