(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C33H59N3O8S3 — CID 126710585

IUPAC(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)(CC)C(=O)C(C)(C)CC(C)(C)CC)cc21
InChIInChI=1S/C33H59N3O8S3/c1-13-30(6,7)22-31(8,9)29(38)33(11,15-3)44-23(5)27(37)32(10,14-2)35-46(39,40)26-20-24-25(34-16-4)21-36(18-17-19-43-12)47(41,42)28(24)45-26/h20,23,25,34-35H,13-19,21-22H2,1-12H3/t23-,25-,32?,33?/m0/s1
InChIKeyDLSOELCLADJYLF-FNSPNQAZSA-N
MW722.05 g/mol
LogP5.45
Rot. Bonds20

About (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 126710585) has the molecular formula C33H59N3O8S3 and a molecular weight of 722.05 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID126710585
Molecular FormulaC33H59N3O8S3
Molecular Weight722.05 g/mol
Exact Mass721.35
IUPAC Name(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)(CC)C(=O)C(C)(C)CC(C)(C)CC)cc21
InChIInChI=1S/C33H59N3O8S3/c1-13-30(6,7)22-31(8,9)29(38)33(11,15-3)44-23(5)27(37)32(10,14-2)35-46(39,40)26-20-24-25(34-16-4)21-36(18-17-19-43-12)47(41,42)28(24)45-26/h20,23,25,34-35H,13-19,21-22H2,1-12H3/t23-,25-,32?,33?/m0/s1
InChIKeyDLSOELCLADJYLF-FNSPNQAZSA-N
XLogP5.45
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.05
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 126710585) is (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)(CC)C(=O)C(C)(C)CC(C)(C)CC)cc21.
What is the InChIKey of (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is DLSOELCLADJYLF-FNSPNQAZSA-N. The full InChI is InChI=1S/C33H59N3O8S3/c1-13-30(6,7)22-31(8,9)29(38)33(11,15-3)44-23(5)27(37)32(10,14-2)35-46(39,40)26-20-24-25(34-16-4)21-36(18-17-19-43-12)47(41,42)28(24)45-26/h20,23,25,34-35H,13-19,21-22H2,1-12H3/t23-,25-,32?,33?/m0/s1.
What are the key properties of (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 722.05 g/mol, XLogP of 5.45, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 126710585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).