(4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C30H34F2N8O10 — CID 166932051

About (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 166932051) has the molecular formula C30H34F2N8O10 and a molecular weight of 704.64 g/mol. Its IUPAC name is (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 166932051
• Molecular Formula: C30H34F2N8O10
• Molecular Weight: 704.64 g/mol
• Exact Mass: 704.24
• IUPAC Name: (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(O)c1ccnc2c(NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(N)=O)cccc12
• InChI: InChI=1S/C30H34F2N8O10/c31-30(32)11-15(12-33)40(14-30)23(43)13-36-28(49)17-8-9-35-26-16(17)2-1-3-18(26)37-21(41)5-6-22(42)38-19(4-7-24(44)45)29(50)39-20(27(34)48)10-25(46)47/h1-3,8-9,15,19-20,28,36,49H,4-7,10-11,13-14H2,(H2,34,48)(H,37,41)(H,38,42)(H,39,50)(H,44,45)(H,46,47)/t15-,19+,20+,28?/m0/s1
• InChIKey: PHGZLQOBLNPGLL-MEAUYKPNSA-N
• XLogP: -0.91
• TPSA: 294.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 166932051) is (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(O)c1ccnc2c(NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(N)=O)cccc12.

What is the InChIKey of (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PHGZLQOBLNPGLL-MEAUYKPNSA-N. The full InChI is InChI=1S/C30H34F2N8O10/c31-30(32)11-15(12-33)40(14-30)23(43)13-36-28(49)17-8-9-35-26-16(17)2-1-3-18(26)37-21(41)5-6-22(42)38-19(4-7-24(44)45)29(50)39-20(27(34)48)10-25(46)47/h1-3,8-9,15,19-20,28,36,49H,4-7,10-11,13-14H2,(H2,34,48)(H,37,41)(H,38,42)(H,39,50)(H,44,45)(H,46,47)/t15-,19+,20+,28?/m0/s1.

What are the key properties of (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 704.64 g/mol, XLogP of -0.91, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-4-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-hydroxymethyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166932051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).