[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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate

C55H68FN11O13 — CID 166923545

About [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate

[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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate (PubChem CID 166923545) has the molecular formula C55H68FN11O13 and a molecular weight of 1110.21 g/mol. Its IUPAC name is [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate
• PubChem CID: 166923545
• Molecular Formula: C55H68FN11O13
• Molecular Weight: 1110.21 g/mol
• Exact Mass: 1109.50
• IUPAC Name: [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate
• SMILES: CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOc2cnc3ccc(-c4nc(CN)[nH]c4-c4ccc(F)cc4)cc3c2)cc1
• InChI: InChI=1S/C55H68FN11O13/c1-35(2)49(66-46(68)17-21-75-24-26-77-28-29-78-27-25-76-23-20-67-47(69)15-16-48(67)70)53(72)63-44(4-3-18-59-54(58)73)52(71)62-41-12-5-36(6-13-41)34-80-55(74)60-19-22-79-42-31-39-30-38(9-14-43(39)61-33-42)51-50(64-45(32-57)65-51)37-7-10-40(56)11-8-37/h5-16,30-31,33,35,44,49H,3-4,17-29,32,34,57H2,1-2H3,(H,60,74)(H,62,71)(H,63,72)(H,64,65)(H,66,68)(H3,58,59,73)/t44-,49?/m0/s1
• InChIKey: AGTSGBWRTITVOY-QXRKIAQLSA-N
• XLogP: 3.59
• TPSA: 331.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.21
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate?

The IUPAC name of [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate (CID 166923545) is [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate.

What is the SMILES notation for [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate?

The canonical SMILES for [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate is CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOc2cnc3ccc(-c4nc(CN)[nH]c4-c4ccc(F)cc4)cc3c2)cc1.

What is the InChIKey of [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate?

The InChIKey is AGTSGBWRTITVOY-QXRKIAQLSA-N. The full InChI is InChI=1S/C55H68FN11O13/c1-35(2)49(66-46(68)17-21-75-24-26-77-28-29-78-27-25-76-23-20-67-47(69)15-16-48(67)70)53(72)63-44(4-3-18-59-54(58)73)52(71)62-41-12-5-36(6-13-41)34-80-55(74)60-19-22-79-42-31-39-30-38(9-14-43(39)61-33-42)51-50(64-45(32-57)65-51)37-7-10-40(56)11-8-37/h5-16,30-31,33,35,44,49H,3-4,17-29,32,34,57H2,1-2H3,(H,60,74)(H,62,71)(H,63,72)(H,64,65)(H,66,68)(H3,58,59,73)/t44-,49?/m0/s1.

What are the key properties of [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate?

[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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate has a molecular weight of 1110.21 g/mol, XLogP of 3.59, 34 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methyl N-[2-[6-[2-(aminomethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]carbamate is sourced from PubChem (CID 166923545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).