3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid

C40H44N6O8 — CID 139375037

IUPAC3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNC5CC(C(=O)O)C5)cn4)c3C)c2C)ncc1CNC1CC(C(=O)O)C1
InChIInChI=1S/C40H44N6O8/c1-21-29(7-5-9-31(21)45-37(47)33-15-35(53-3)25(19-43-33)17-41-27-11-23(12-27)39(49)50)30-8-6-10-32(22(30)2)46-38(48)34-16-36(54-4)26(20-44-34)18-42-28-13-24(14-28)40(51)52/h5-10,15-16,19-20,23-24,27-28,41-42H,11-14,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyKQADNCFTJLVFME-UHFFFAOYSA-N
MW736.83 g/mol
LogP5.19
Rot. Bonds15

About 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid

3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 139375037) has the molecular formula C40H44N6O8 and a molecular weight of 736.83 g/mol. Its IUPAC name is 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID139375037
Molecular FormulaC40H44N6O8
Molecular Weight736.83 g/mol
Exact Mass736.32
IUPAC Name3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNC5CC(C(=O)O)C5)cn4)c3C)c2C)ncc1CNC1CC(C(=O)O)C1
InChIInChI=1S/C40H44N6O8/c1-21-29(7-5-9-31(21)45-37(47)33-15-35(53-3)25(19-43-33)17-41-27-11-23(12-27)39(49)50)30-8-6-10-32(22(30)2)46-38(48)34-16-36(54-4)26(20-44-34)18-42-28-13-24(14-28)40(51)52/h5-10,15-16,19-20,23-24,27-28,41-42H,11-14,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyKQADNCFTJLVFME-UHFFFAOYSA-N
XLogP5.19
TPSA201.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid (CID 139375037) is 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNC5CC(C(=O)O)C5)cn4)c3C)c2C)ncc1CNC1CC(C(=O)O)C1.
What is the InChIKey of 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is KQADNCFTJLVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O8/c1-21-29(7-5-9-31(21)45-37(47)33-15-35(53-3)25(19-43-33)17-41-27-11-23(12-27)39(49)50)30-8-6-10-32(22(30)2)46-38(48)34-16-36(54-4)26(20-44-34)18-42-28-13-24(14-28)40(51)52/h5-10,15-16,19-20,23-24,27-28,41-42H,11-14,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52).
What are the key properties of 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 736.83 g/mol, XLogP of 5.19, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-[3-[[5-[[(3-carboxycyclobutyl)amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139375037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).