5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide

C40H42N8O12 — CID 131994831

IUPAC5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(C)=O)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C40H42N8O12/c1-21(49)45-22-6-11-31(58-3)27(15-22)38(54)42-19-35(51)47-24-8-13-33(60-5)29(17-24)40(56)44-20-36(52)48-25-9-12-32(59-4)28(16-25)39(55)43-18-34(50)46-23-7-10-30(57-2)26(14-23)37(41)53/h6-17H,18-20H2,1-5H3,(H2,41,53)(H,42,54)(H,43,55)(H,44,56)(H,45,49)(H,46,50)(H,47,51)(H,48,52)
InChIKeyAJGHDCJOPDOMRV-UHFFFAOYSA-N
MW826.82 g/mol
LogP1.88
Rot. Bonds18

About 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide

5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 131994831) has the molecular formula C40H42N8O12 and a molecular weight of 826.82 g/mol. Its IUPAC name is 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
PubChem CID131994831
Molecular FormulaC40H42N8O12
Molecular Weight826.82 g/mol
Exact Mass826.29
IUPAC Name5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(C)=O)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C40H42N8O12/c1-21(49)45-22-6-11-31(58-3)27(15-22)38(54)42-19-35(51)47-24-8-13-33(60-5)29(17-24)40(56)44-20-36(52)48-25-9-12-32(59-4)28(16-25)39(55)43-18-34(50)46-23-7-10-30(57-2)26(14-23)37(41)53/h6-17H,18-20H2,1-5H3,(H2,41,53)(H,42,54)(H,43,55)(H,44,56)(H,45,49)(H,46,50)(H,47,51)(H,48,52)
InChIKeyAJGHDCJOPDOMRV-UHFFFAOYSA-N
XLogP1.88
TPSA283.71 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.82
LogP ≤ 51.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

5-acetamido-N-(cyanomethyl)-2-methoxybenzamide
CID 82479761
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-fluorobenzamide
CID 26694803
5-formamido-2-methoxy-N-[2-[4-methoxy-3-[[2-[4-methoxy-3-(2-oxoethylcarbamoyl)anilino]-2-oxoethyl]carbamoyl]anilino]-2-oxoethyl]benzamide
CID 131994778
5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
CID 123431985
5-acetamido-N-benzyl-2-methoxybenzamide
CID 110764462
N-[2-(3-acetamidoanilino)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27259117
N-[3-(2-bromoacetyl)-4-methoxyphenyl]acetamide
CID 82489606
5-acetamido-2-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 110764476
2-methoxy-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301929
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 112999287
N-[2-(4-bromoanilino)-2-oxoethyl]-2-methoxybenzamide
CID 26537380
N-[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 17476660

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?
The IUPAC name of 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide (CID 131994831) is 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?
The canonical SMILES for 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide is COc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)CNC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(C)=O)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.
What is the InChIKey of 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?
The InChIKey is AJGHDCJOPDOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O12/c1-21(49)45-22-6-11-31(58-3)27(15-22)38(54)42-19-35(51)47-24-8-13-33(60-5)29(17-24)40(56)44-20-36(52)48-25-9-12-32(59-4)28(16-25)39(55)43-18-34(50)46-23-7-10-30(57-2)26(14-23)37(41)53/h6-17H,18-20H2,1-5H3,(H2,41,53)(H,42,54)(H,43,55)(H,44,56)(H,45,49)(H,46,50)(H,47,51)(H,48,52).
What are the key properties of 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?
5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 826.82 g/mol, XLogP of 1.88, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 131994831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).