2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid

C58H47N8O16P — CID 71620950

IUPAC2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
SMILESCc1c(-c2cccc(C(=O)NCCOP(=O)(O)OCCNC(=O)c3cccc(-c4c(C)c(C(=O)c5ccc6c(=O)n(CC(=O)O)c(=O)[nH]c6c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C58H47N8O16P/c1-31-47(43-13-3-5-21-63(43)49(31)51(71)35-15-17-39-41(27-35)61-57(77)65(55(39)75)29-45(67)68)33-9-7-11-37(25-33)53(73)59-19-23-81-83(79,80)82-24-20-60-54(74)38-12-8-10-34(26-38)48-32(2)50(64-22-6-4-14-44(48)64)52(72)36-16-18-40-42(28-36)62-58(78)66(56(40)76)30-46(69)70/h3-18,21-22,25-28H,19-20,23-24,29-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,77)(H,62,78)(H,67,68)(H,69,70)(H,79,80)
InChIKeyNGJPRURIOAUVGD-UHFFFAOYSA-N
MW1143.03 g/mol
LogP5.07
Rot. Bonds20

About 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid

2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid (PubChem CID 71620950) has the molecular formula C58H47N8O16P and a molecular weight of 1143.03 g/mol. Its IUPAC name is 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
PubChem CID71620950
Molecular FormulaC58H47N8O16P
Molecular Weight1143.03 g/mol
Exact Mass1142.28
IUPAC Name2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
SMILESCc1c(-c2cccc(C(=O)NCCOP(=O)(O)OCCNC(=O)c3cccc(-c4c(C)c(C(=O)c5ccc6c(=O)n(CC(=O)O)c(=O)[nH]c6c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C58H47N8O16P/c1-31-47(43-13-3-5-21-63(43)49(31)51(71)35-15-17-39-41(27-35)61-57(77)65(55(39)75)29-45(67)68)33-9-7-11-37(25-33)53(73)59-19-23-81-83(79,80)82-24-20-60-54(74)38-12-8-10-34(26-38)48-32(2)50(64-22-6-4-14-44(48)64)52(72)36-16-18-40-42(28-36)62-58(78)66(56(40)76)30-46(69)70/h3-18,21-22,25-28H,19-20,23-24,29-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,77)(H,62,78)(H,67,68)(H,69,70)(H,79,80)
InChIKeyNGJPRURIOAUVGD-UHFFFAOYSA-N
XLogP5.07
TPSA341.24 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.03
LogP ≤ 55.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
The IUPAC name of 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid (CID 71620950) is 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid is Cc1c(-c2cccc(C(=O)NCCOP(=O)(O)OCCNC(=O)c3cccc(-c4c(C)c(C(=O)c5ccc6c(=O)n(CC(=O)O)c(=O)[nH]c6c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1.
What is the InChIKey of 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
The InChIKey is NGJPRURIOAUVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47N8O16P/c1-31-47(43-13-3-5-21-63(43)49(31)51(71)35-15-17-39-41(27-35)61-57(77)65(55(39)75)29-45(67)68)33-9-7-11-37(25-33)53(73)59-19-23-81-83(79,80)82-24-20-60-54(74)38-12-8-10-34(26-38)48-32(2)50(64-22-6-4-14-44(48)64)52(72)36-16-18-40-42(28-36)62-58(78)66(56(40)76)30-46(69)70/h3-18,21-22,25-28H,19-20,23-24,29-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,77)(H,62,78)(H,67,68)(H,69,70)(H,79,80).
What are the key properties of 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid has a molecular weight of 1143.03 g/mol, XLogP of 5.07, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-[3-[2-[2-[[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxyethylcarbamoyl]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid is sourced from PubChem (CID 71620950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).