6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide

C38H40N10O11 — CID 123817388

IUPAC6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cccc(NC(=O)CNC(=O)c4cc(NC(=O)CN)ccc4OC)n3)ccc2OC)cc1C(N)=O
InChIInChI=1S/C38H40N10O11/c1-57-27-10-7-20(13-23(27)35(40)53)45-32(50)17-41-36(54)25-15-22(9-12-29(25)59-3)46-33(51)18-43-38(56)26-5-4-6-30(47-26)48-34(52)19-42-37(55)24-14-21(44-31(49)16-39)8-11-28(24)58-2/h4-15H,16-19,39H2,1-3H3,(H2,40,53)(H,41,54)(H,42,55)(H,43,56)(H,44,49)(H,45,50)(H,46,51)(H,47,48,52)
InChIKeyNHSXAWGBVAVQLY-UHFFFAOYSA-N
MW812.80 g/mol
LogP0.21
Rot. Bonds18

About 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide

6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 123817388) has the molecular formula C38H40N10O11 and a molecular weight of 812.80 g/mol. Its IUPAC name is 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide
PubChem CID123817388
Molecular FormulaC38H40N10O11
Molecular Weight812.80 g/mol
Exact Mass812.29
IUPAC Name6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cccc(NC(=O)CNC(=O)c4cc(NC(=O)CN)ccc4OC)n3)ccc2OC)cc1C(N)=O
InChIInChI=1S/C38H40N10O11/c1-57-27-10-7-20(13-23(27)35(40)53)45-32(50)17-41-36(54)25-15-22(9-12-29(25)59-3)46-33(51)18-43-38(56)26-5-4-6-30(47-26)48-34(52)19-42-37(55)24-14-21(44-31(49)16-39)8-11-28(24)58-2/h4-15H,16-19,39H2,1-3H3,(H2,40,53)(H,41,54)(H,42,55)(H,43,56)(H,44,49)(H,45,50)(H,46,51)(H,47,48,52)
InChIKeyNHSXAWGBVAVQLY-UHFFFAOYSA-N
XLogP0.21
TPSA313.39 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.80
LogP ≤ 50.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide (CID 123817388) is 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide is COc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cccc(NC(=O)CNC(=O)c4cc(NC(=O)CN)ccc4OC)n3)ccc2OC)cc1C(N)=O.
What is the InChIKey of 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide?
The InChIKey is NHSXAWGBVAVQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O11/c1-57-27-10-7-20(13-23(27)35(40)53)45-32(50)17-41-36(54)25-15-22(9-12-29(25)59-3)46-33(51)18-43-38(56)26-5-4-6-30(47-26)48-34(52)19-42-37(55)24-14-21(44-31(49)16-39)8-11-28(24)58-2/h4-15H,16-19,39H2,1-3H3,(H2,40,53)(H,41,54)(H,42,55)(H,43,56)(H,44,49)(H,45,50)(H,46,51)(H,47,48,52).
What are the key properties of 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide?
6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 812.80 g/mol, XLogP of 0.21, 18 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 123817388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).