3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid

C61H73N13O15 — CID 166923552

About 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid

3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid (PubChem CID 166923552) has the molecular formula C61H73N13O15 and a molecular weight of 1228.33 g/mol. Its IUPAC name is 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid
• PubChem CID: 166923552
• Molecular Formula: C61H73N13O15
• Molecular Weight: 1228.33 g/mol
• Exact Mass: 1227.53
• IUPAC Name: 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid
• SMILES: Cc1cccc(-c2nc(CNc3cccc(C(=O)O)c3)[nH]c2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3n2)n1
• InChI: InChI=1S/C61H73N13O15/c1-38(2)54(73-51(75)20-24-84-27-29-86-31-32-87-30-28-85-26-23-74-52(76)18-19-53(74)77)58(79)70-48(11-6-21-63-60(62)82)57(78)68-42-14-12-40(13-15-42)37-89-61(83)64-22-25-88-44-34-49-45(66-35-44)16-17-47(69-49)56-55(46-10-4-7-39(3)67-46)71-50(72-56)36-65-43-9-5-8-41(33-43)59(80)81/h4-5,7-10,12-19,33-35,38,48,54,65H,6,11,20-32,36-37H2,1-3H3,(H,64,83)(H,68,78)(H,70,79)(H,71,72)(H,73,75)(H,80,81)(H3,62,63,82)/t48-,54?/m0/s1
• InChIKey: DNVRCMXORPRRTC-WCCKJWAYSA-N
• XLogP: 4.40
• TPSA: 380.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.33
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

The IUPAC name of 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid (CID 166923552) is 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid.

What is the SMILES notation for 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

The canonical SMILES for 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid is Cc1cccc(-c2nc(CNc3cccc(C(=O)O)c3)[nH]c2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3n2)n1.

What is the InChIKey of 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

The InChIKey is DNVRCMXORPRRTC-WCCKJWAYSA-N. The full InChI is InChI=1S/C61H73N13O15/c1-38(2)54(73-51(75)20-24-84-27-29-86-31-32-87-30-28-85-26-23-74-52(76)18-19-53(74)77)58(79)70-48(11-6-21-63-60(62)82)57(78)68-42-14-12-40(13-15-42)37-89-61(83)64-22-25-88-44-34-49-45(66-35-44)16-17-47(69-49)56-55(46-10-4-7-39(3)67-46)71-50(72-56)36-65-43-9-5-8-41(33-43)59(80)81/h4-5,7-10,12-19,33-35,38,48,54,65H,6,11,20-32,36-37H2,1-3H3,(H,64,83)(H,68,78)(H,70,79)(H,71,72)(H,73,75)(H,80,81)(H3,62,63,82)/t48-,54?/m0/s1.

What are the key properties of 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid has a molecular weight of 1228.33 g/mol, XLogP of 4.40, 37 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-1,5-naphthyridin-2-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 166923552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).