5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C53H53FN8O14 — CID 122503676

IUPAC5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOC(=O)CCC(NC(=O)C(Cc1cn(C)c2ccccc12)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)OC)C(=O)CF
InChIInChI=1S/C53H53FN8O14/c1-62-26-29(33-6-4-5-7-42(33)62)19-40(51(70)59-38(14-15-46(66)74-2)50(69)61-41(20-30-25-55-27-58-30)52(71)60-39(43(65)24-54)23-47(67)75-3)56-16-17-57-49(68)28-8-11-34(37(18-28)53(72)73)48-35-12-9-31(63)21-44(35)76-45-22-32(64)10-13-36(45)48/h4-13,18,21-22,25-27,38-41,56,63H,14-17,19-20,23-24H2,1-3H3,(H,55,58)(H,57,68)(H,59,70)(H,60,71)(H,61,69)(H,72,73)
InChIKeyYSQYJTWOLKPFMD-UHFFFAOYSA-N
MW1045.05 g/mol
LogP2.87
Rot. Bonds24

About 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 122503676) has the molecular formula C53H53FN8O14 and a molecular weight of 1045.05 g/mol. Its IUPAC name is 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID122503676
Molecular FormulaC53H53FN8O14
Molecular Weight1045.05 g/mol
Exact Mass1044.37
IUPAC Name5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOC(=O)CCC(NC(=O)C(Cc1cn(C)c2ccccc12)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)OC)C(=O)CF
InChIInChI=1S/C53H53FN8O14/c1-62-26-29(33-6-4-5-7-42(33)62)19-40(51(70)59-38(14-15-46(66)74-2)50(69)61-41(20-30-25-55-27-58-30)52(71)60-39(43(65)24-54)23-47(67)75-3)56-16-17-57-49(68)28-8-11-34(37(18-28)53(72)73)48-35-12-9-31(63)21-44(35)76-45-22-32(64)10-13-36(45)48/h4-13,18,21-22,25-27,38-41,56,63H,14-17,19-20,23-24H2,1-3H3,(H,55,58)(H,57,68)(H,59,70)(H,60,71)(H,61,69)(H,72,73)
InChIKeyYSQYJTWOLKPFMD-UHFFFAOYSA-N
XLogP2.87
TPSA319.45 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.05
LogP ≤ 52.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 122503676) is 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COC(=O)CCC(NC(=O)C(Cc1cn(C)c2ccccc12)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)OC)C(=O)CF.
What is the InChIKey of 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is YSQYJTWOLKPFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53FN8O14/c1-62-26-29(33-6-4-5-7-42(33)62)19-40(51(70)59-38(14-15-46(66)74-2)50(69)61-41(20-30-25-55-27-58-30)52(71)60-39(43(65)24-54)23-47(67)75-3)56-16-17-57-49(68)28-8-11-34(37(18-28)53(72)73)48-35-12-9-31(63)21-44(35)76-45-22-32(64)10-13-36(45)48/h4-13,18,21-22,25-27,38-41,56,63H,14-17,19-20,23-24H2,1-3H3,(H,55,58)(H,57,68)(H,59,70)(H,60,71)(H,61,69)(H,72,73).
What are the key properties of 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1045.05 g/mol, XLogP of 2.87, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 122503676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).