3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide

C39H53N3O12 — CID 88560118

IUPAC3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCCC(CNC(=O)c2occc(=O)c2OCCCC)CC(C)CNC(=O)c2occc(=O)c2OCCCC)occc1=O
InChIInChI=1S/C39H53N3O12/c1-5-8-17-49-31-28(43)13-20-52-34(31)37(46)40-16-11-12-27(25-42-39(48)36-33(51-19-10-7-3)30(45)15-22-54-36)23-26(4)24-41-38(47)35-32(50-18-9-6-2)29(44)14-21-53-35/h13-15,20-22,26-27H,5-12,16-19,23-25H2,1-4H3,(H,40,46)(H,41,47)(H,42,48)
InChIKeyMMPMMSNYFDDRNY-UHFFFAOYSA-N
MW755.86 g/mol
LogP5.10
Rot. Bonds25

About 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide

3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide (PubChem CID 88560118) has the molecular formula C39H53N3O12 and a molecular weight of 755.86 g/mol. Its IUPAC name is 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide.

Molecular Properties

Compound Name3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide
PubChem CID88560118
Molecular FormulaC39H53N3O12
Molecular Weight755.86 g/mol
Exact Mass755.36
IUPAC Name3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCCC(CNC(=O)c2occc(=O)c2OCCCC)CC(C)CNC(=O)c2occc(=O)c2OCCCC)occc1=O
InChIInChI=1S/C39H53N3O12/c1-5-8-17-49-31-28(43)13-20-52-34(31)37(46)40-16-11-12-27(25-42-39(48)36-33(51-19-10-7-3)30(45)15-22-54-36)23-26(4)24-41-38(47)35-32(50-18-9-6-2)29(44)14-21-53-35/h13-15,20-22,26-27H,5-12,16-19,23-25H2,1-4H3,(H,40,46)(H,41,47)(H,42,48)
InChIKeyMMPMMSNYFDDRNY-UHFFFAOYSA-N
XLogP5.10
TPSA205.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide?
The IUPAC name of 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide (CID 88560118) is 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide.
What is the SMILES notation for 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide?
The canonical SMILES for 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide is CCCCOc1c(C(=O)NCCCC(CNC(=O)c2occc(=O)c2OCCCC)CC(C)CNC(=O)c2occc(=O)c2OCCCC)occc1=O.
What is the InChIKey of 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide?
The InChIKey is MMPMMSNYFDDRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O12/c1-5-8-17-49-31-28(43)13-20-52-34(31)37(46)40-16-11-12-27(25-42-39(48)36-33(51-19-10-7-3)30(45)15-22-54-36)23-26(4)24-41-38(47)35-32(50-18-9-6-2)29(44)14-21-53-35/h13-15,20-22,26-27H,5-12,16-19,23-25H2,1-4H3,(H,40,46)(H,41,47)(H,42,48).
What are the key properties of 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide?
3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide has a molecular weight of 755.86 g/mol, XLogP of 5.10, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide is sourced from PubChem (CID 88560118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).