[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid

C26H38IN3O8S — CID 90301451

IUPAC[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid
SMILESCC(C)(C)CC(C)(C)OC(=O)N(C(=O)O)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2CCCI)CS(=O)(=O)C1(C)C
InChIInChI=1S/C26H38IN3O8S/c1-23(2,3)15-24(4,5)38-22(33)29(21(31)32)20-25(6,7)39(36,37)16-26(8,28-20)19-14-18(30(34)35)12-11-17(19)10-9-13-27/h11-12,14H,9-10,13,15-16H2,1-8H3,(H,31,32)/t26-/m0/s1
InChIKeyZOCHBVYEJHIHOI-SANMLTNESA-N
MW679.57 g/mol
LogP6.11
Rot. Bonds7

About [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid

[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid (PubChem CID 90301451) has the molecular formula C26H38IN3O8S and a molecular weight of 679.57 g/mol. Its IUPAC name is [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid.

Molecular Properties

Compound Name[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid
PubChem CID90301451
Molecular FormulaC26H38IN3O8S
Molecular Weight679.57 g/mol
Exact Mass679.14
IUPAC Name[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid
SMILESCC(C)(C)CC(C)(C)OC(=O)N(C(=O)O)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2CCCI)CS(=O)(=O)C1(C)C
InChIInChI=1S/C26H38IN3O8S/c1-23(2,3)15-24(4,5)38-22(33)29(21(31)32)20-25(6,7)39(36,37)16-26(8,28-20)19-14-18(30(34)35)12-11-17(19)10-9-13-27/h11-12,14H,9-10,13,15-16H2,1-8H3,(H,31,32)/t26-/m0/s1
InChIKeyZOCHBVYEJHIHOI-SANMLTNESA-N
XLogP6.11
TPSA156.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?
The IUPAC name of [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid (CID 90301451) is [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid.
What is the SMILES notation for [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?
The canonical SMILES for [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid is CC(C)(C)CC(C)(C)OC(=O)N(C(=O)O)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2CCCI)CS(=O)(=O)C1(C)C.
What is the InChIKey of [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?
The InChIKey is ZOCHBVYEJHIHOI-SANMLTNESA-N. The full InChI is InChI=1S/C26H38IN3O8S/c1-23(2,3)15-24(4,5)38-22(33)29(21(31)32)20-25(6,7)39(36,37)16-26(8,28-20)19-14-18(30(34)35)12-11-17(19)10-9-13-27/h11-12,14H,9-10,13,15-16H2,1-8H3,(H,31,32)/t26-/m0/s1.
What are the key properties of [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid?
[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid has a molecular weight of 679.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid is sourced from PubChem (CID 90301451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).