methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate

C27H41N3O6S — CID 131720513

IUPACmethyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)(C)CC(=O)N1CC(C(=O)OC)Sc2ccccc21)NC=O
InChIInChI=1S/C27H41N3O6S/c1-6-7-12-28-25(34)18(2)13-21(32)19(29-17-31)14-27(3,4)15-24(33)30-16-23(26(35)36-5)37-22-11-9-8-10-20(22)30/h8-11,17-19,21,23,32H,6-7,12-16H2,1-5H3,(H,28,34)(H,29,31)/t18-,19+,21+,23?/m1/s1
InChIKeySKDJAMUHRHFCSQ-OXMJVSSVSA-N
MW535.71 g/mol
LogP2.89
Rot. Bonds14

About methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate

methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate (PubChem CID 131720513) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate
PubChem CID131720513
Molecular FormulaC27H41N3O6S
Molecular Weight535.71 g/mol
Exact Mass535.27
IUPAC Namemethyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)(C)CC(=O)N1CC(C(=O)OC)Sc2ccccc21)NC=O
InChIInChI=1S/C27H41N3O6S/c1-6-7-12-28-25(34)18(2)13-21(32)19(29-17-31)14-27(3,4)15-24(33)30-16-23(26(35)36-5)37-22-11-9-8-10-20(22)30/h8-11,17-19,21,23,32H,6-7,12-16H2,1-5H3,(H,28,34)(H,29,31)/t18-,19+,21+,23?/m1/s1
InChIKeySKDJAMUHRHFCSQ-OXMJVSSVSA-N
XLogP2.89
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate (CID 131720513) is methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)(C)CC(=O)N1CC(C(=O)OC)Sc2ccccc21)NC=O.
What is the InChIKey of methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
The InChIKey is SKDJAMUHRHFCSQ-OXMJVSSVSA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-6-7-12-28-25(34)18(2)13-21(32)19(29-17-31)14-27(3,4)15-24(33)30-16-23(26(35)36-5)37-22-11-9-8-10-20(22)30/h8-11,17-19,21,23,32H,6-7,12-16H2,1-5H3,(H,28,34)(H,29,31)/t18-,19+,21+,23?/m1/s1.
What are the key properties of methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate has a molecular weight of 535.71 g/mol, XLogP of 2.89, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 131720513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).