[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

C27H38N2O8 — CID 10006824

IUPAC[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILESCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C27H38N2O8/c1-7-8-10-20-24(37-22(31)13-15(2)3)18(6)36-27(34)23(17(5)35-26(20)33)29-25(32)19-11-9-12-21(16(19)4)28-14-30/h9,11-12,14-15,17-18,20,23-24H,7-8,10,13H2,1-6H3,(H,28,30)(H,29,32)/t17-,18+,20-,23+,24+/m1/s1
InChIKeyYJMXCRUELCGQOS-CPYVPJLFSA-N
MW518.61 g/mol
LogP3.30
Rot. Bonds10

About [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate (PubChem CID 10006824) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
PubChem CID10006824
Molecular FormulaC27H38N2O8
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILESCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C27H38N2O8/c1-7-8-10-20-24(37-22(31)13-15(2)3)18(6)36-27(34)23(17(5)35-26(20)33)29-25(32)19-11-9-12-21(16(19)4)28-14-30/h9,11-12,14-15,17-18,20,23-24H,7-8,10,13H2,1-6H3,(H,28,30)(H,29,32)/t17-,18+,20-,23+,24+/m1/s1
InChIKeyYJMXCRUELCGQOS-CPYVPJLFSA-N
XLogP3.30
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate (CID 10006824) is [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate is CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
The InChIKey is YJMXCRUELCGQOS-CPYVPJLFSA-N. The full InChI is InChI=1S/C27H38N2O8/c1-7-8-10-20-24(37-22(31)13-15(2)3)18(6)36-27(34)23(17(5)35-26(20)33)29-25(32)19-11-9-12-21(16(19)4)28-14-30/h9,11-12,14-15,17-18,20,23-24H,7-8,10,13H2,1-6H3,(H,28,30)(H,29,32)/t17-,18+,20-,23+,24+/m1/s1.
What are the key properties of [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate?
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate has a molecular weight of 518.61 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate is sourced from PubChem (CID 10006824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).