5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C60H48F6N8O14 — CID 87679766

IUPAC5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCCNC(=O)CCC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C60H48F6N8O14/c1-31-47(43-13-3-5-23-73(43)49(31)51(77)33-15-17-41(39(29-33)55(81)82)69-57(85)59(61,62)63)71-53(79)35-9-7-11-37(27-35)87-25-21-67-45(75)19-20-46(76)68-22-26-88-38-12-8-10-36(28-38)54(80)72-48-32(2)50(74-24-6-4-14-44(48)74)52(78)34-16-18-42(40(30-34)56(83)84)70-58(86)60(64,65)66/h3-18,23-24,27-30H,19-22,25-26H2,1-2H3,(H,67,75)(H,68,76)(H,69,85)(H,70,86)(H,71,79)(H,72,80)(H,81,82)(H,83,84)
InChIKeyFXLSDPGVRNOTHR-UHFFFAOYSA-N
MW1219.07 g/mol
LogP8.64
Rot. Bonds23

About 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 87679766) has the molecular formula C60H48F6N8O14 and a molecular weight of 1219.07 g/mol. Its IUPAC name is 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID87679766
Molecular FormulaC60H48F6N8O14
Molecular Weight1219.07 g/mol
Exact Mass1218.32
IUPAC Name5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCCNC(=O)CCC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C60H48F6N8O14/c1-31-47(43-13-3-5-23-73(43)49(31)51(77)33-15-17-41(39(29-33)55(81)82)69-57(85)59(61,62)63)71-53(79)35-9-7-11-37(27-35)87-25-21-67-45(75)19-20-46(76)68-22-26-88-38-12-8-10-36(28-38)54(80)72-48-32(2)50(74-24-6-4-14-44(48)74)52(78)34-16-18-42(40(30-34)56(83)84)70-58(86)60(64,65)66/h3-18,23-24,27-30H,19-22,25-26H2,1-2H3,(H,67,75)(H,68,76)(H,69,85)(H,70,86)(H,71,79)(H,72,80)(H,81,82)(H,83,84)
InChIKeyFXLSDPGVRNOTHR-UHFFFAOYSA-N
XLogP8.64
TPSA310.62 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001219.07
LogP ≤ 58.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 87679766) is 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is Cc1c(NC(=O)c2cccc(OCCNC(=O)CCC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is FXLSDPGVRNOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48F6N8O14/c1-31-47(43-13-3-5-23-73(43)49(31)51(77)33-15-17-41(39(29-33)55(81)82)69-57(85)59(61,62)63)71-53(79)35-9-7-11-37(27-35)87-25-21-67-45(75)19-20-46(76)68-22-26-88-38-12-8-10-36(28-38)54(80)72-48-32(2)50(74-24-6-4-14-44(48)74)52(78)34-16-18-42(40(30-34)56(83)84)70-58(86)60(64,65)66/h3-18,23-24,27-30H,19-22,25-26H2,1-2H3,(H,67,75)(H,68,76)(H,69,85)(H,70,86)(H,71,79)(H,72,80)(H,81,82)(H,83,84).
What are the key properties of 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 1219.07 g/mol, XLogP of 8.64, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-[2-[[4-[2-[3-[[3-[3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 87679766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).