(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C27H49N3O7S3 — CID 126710592

IUPAC(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-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(C)(C)C)cc21
InChIInChI=1S/C27H49N3O7S3/c1-11-26(8,23(31)19(4)37-27(9,12-2)25(5,6)7)29-39(32,33)22-17-20-21(28-13-3)18-30(15-14-16-36-10)40(34,35)24(20)38-22/h17,19,21,28-29H,11-16,18H2,1-10H3/t19-,21-,26?,27?/m0/s1
InChIKeyPWORZRDLWPDAPK-IAIAEGGLSA-N
MW623.90 g/mol
LogP4.08
Rot. Bonds15

About (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-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-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 126710592) has the molecular formula C27H49N3O7S3 and a molecular weight of 623.90 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-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-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID126710592
Molecular FormulaC27H49N3O7S3
Molecular Weight623.90 g/mol
Exact Mass623.27
IUPAC Name(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-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(C)(C)C)cc21
InChIInChI=1S/C27H49N3O7S3/c1-11-26(8,23(31)19(4)37-27(9,12-2)25(5,6)7)29-39(32,33)22-17-20-21(28-13-3)18-30(15-14-16-36-10)40(34,35)24(20)38-22/h17,19,21,28-29H,11-16,18H2,1-10H3/t19-,21-,26?,27?/m0/s1
InChIKeyPWORZRDLWPDAPK-IAIAEGGLSA-N
XLogP4.08
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2,2,3-trimethylpentan-3-yloxy)hexan-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-(2,2,3-trimethylpentan-3-yloxy)hexan-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-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 126710592) is (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-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-(2,2,3-trimethylpentan-3-yloxy)hexan-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-(2,2,3-trimethylpentan-3-yloxy)hexan-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(C)(C)C)cc21.
What is the InChIKey of (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is PWORZRDLWPDAPK-IAIAEGGLSA-N. The full InChI is InChI=1S/C27H49N3O7S3/c1-11-26(8,23(31)19(4)37-27(9,12-2)25(5,6)7)29-39(32,33)22-17-20-21(28-13-3)18-30(15-14-16-36-10)40(34,35)24(20)38-22/h17,19,21,28-29H,11-16,18H2,1-10H3/t19-,21-,26?,27?/m0/s1.
What are the key properties of (4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-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-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 623.90 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 126710592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).