2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid

C53H46N8O15 — CID 171347416

IUPAC2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid
SMILESCCC(C)Oc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)OC)nc23)nc2c(NC(=O)c3cc(OCC(=O)O)c4cccc(NC(=O)c5cc(OC(C)CC)c6cccc([N+](=O)[O-])c6n5)c4n3)cccc12
InChIInChI=1S/C53H46N8O15/c1-6-26(3)75-42-21-36(51(67)59-33-17-9-13-29-41(74-25-45(64)65)23-38(53(69)72-5)57-47(29)33)55-48-30(42)14-10-18-34(48)60-50(66)35-20-40(73-24-44(62)63)28-12-8-16-32(46(28)54-35)58-52(68)37-22-43(76-27(4)7-2)31-15-11-19-39(61(70)71)49(31)56-37/h8-23,26-27H,6-7,24-25H2,1-5H3,(H,58,68)(H,59,67)(H,60,66)(H,62,63)(H,64,65)
InChIKeyLNMOSSHFBBBMID-UHFFFAOYSA-N
MW1034.99 g/mol
LogP8.61
Rot. Bonds20

About 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid

2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid (PubChem CID 171347416) has the molecular formula C53H46N8O15 and a molecular weight of 1034.99 g/mol. Its IUPAC name is 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid
PubChem CID171347416
Molecular FormulaC53H46N8O15
Molecular Weight1034.99 g/mol
Exact Mass1034.31
IUPAC Name2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid
SMILESCCC(C)Oc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)OC)nc23)nc2c(NC(=O)c3cc(OCC(=O)O)c4cccc(NC(=O)c5cc(OC(C)CC)c6cccc([N+](=O)[O-])c6n5)c4n3)cccc12
InChIInChI=1S/C53H46N8O15/c1-6-26(3)75-42-21-36(51(67)59-33-17-9-13-29-41(74-25-45(64)65)23-38(53(69)72-5)57-47(29)33)55-48-30(42)14-10-18-34(48)60-50(66)35-20-40(73-24-44(62)63)28-12-8-16-32(46(28)54-35)58-52(68)37-22-43(76-27(4)7-2)31-15-11-19-39(61(70)71)49(31)56-37/h8-23,26-27H,6-7,24-25H2,1-5H3,(H,58,68)(H,59,67)(H,60,66)(H,62,63)(H,64,65)
InChIKeyLNMOSSHFBBBMID-UHFFFAOYSA-N
XLogP8.61
TPSA319.82 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.99
LogP ≤ 58.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid (CID 171347416) is 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid is CCC(C)Oc1cc(C(=O)Nc2cccc3c(OCC(=O)O)cc(C(=O)OC)nc23)nc2c(NC(=O)c3cc(OCC(=O)O)c4cccc(NC(=O)c5cc(OC(C)CC)c6cccc([N+](=O)[O-])c6n5)c4n3)cccc12.
What is the InChIKey of 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid?
The InChIKey is LNMOSSHFBBBMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N8O15/c1-6-26(3)75-42-21-36(51(67)59-33-17-9-13-29-41(74-25-45(64)65)23-38(53(69)72-5)57-47(29)33)55-48-30(42)14-10-18-34(48)60-50(66)35-20-40(73-24-44(62)63)28-12-8-16-32(46(28)54-35)58-52(68)37-22-43(76-27(4)7-2)31-15-11-19-39(61(70)71)49(31)56-37/h8-23,26-27H,6-7,24-25H2,1-5H3,(H,58,68)(H,59,67)(H,60,66)(H,62,63)(H,64,65).
What are the key properties of 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid?
2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid has a molecular weight of 1034.99 g/mol, XLogP of 8.61, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-butan-2-yloxy-2-[[4-(carboxymethoxy)-2-methoxycarbonylquinolin-8-yl]carbamoyl]quinolin-8-yl]carbamoyl]-8-[(4-butan-2-yloxy-8-nitroquinoline-2-carbonyl)amino]quinolin-4-yl]oxyacetic acid is sourced from PubChem (CID 171347416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).