methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate

C26H30INO6S — CID 135136813

IUPACmethyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
SMILESC#CCO[C@](I)(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)C(C)(C)C(=O)OC
InChIInChI=1S/C26H30INO6S/c1-7-14-33-26(27,25(4,5)24(29)32-6)21-13-12-18(2)20(15-21)17-28-16-19(3)34-22-10-8-9-11-23(22)35(28,30)31/h1,8-13,15,19H,14,16-17H2,2-6H3/t19-,26-/m1/s1
InChIKeyMWYIBFALJMPHPG-NIYFSFCBSA-N
MW611.50 g/mol
LogP4.40
Rot. Bonds7

About methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate

methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate (PubChem CID 135136813) has the molecular formula C26H30INO6S and a molecular weight of 611.50 g/mol. Its IUPAC name is methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
PubChem CID135136813
Molecular FormulaC26H30INO6S
Molecular Weight611.50 g/mol
Exact Mass611.08
IUPAC Namemethyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
SMILESC#CCO[C@](I)(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)C(C)(C)C(=O)OC
InChIInChI=1S/C26H30INO6S/c1-7-14-33-26(27,25(4,5)24(29)32-6)21-13-12-18(2)20(15-21)17-28-16-19(3)34-22-10-8-9-11-23(22)35(28,30)31/h1,8-13,15,19H,14,16-17H2,2-6H3/t19-,26-/m1/s1
InChIKeyMWYIBFALJMPHPG-NIYFSFCBSA-N
XLogP4.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
The IUPAC name of methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate (CID 135136813) is methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate.
What is the SMILES notation for methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
The canonical SMILES for methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate is C#CCO[C@](I)(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
The InChIKey is MWYIBFALJMPHPG-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H30INO6S/c1-7-14-33-26(27,25(4,5)24(29)32-6)21-13-12-18(2)20(15-21)17-28-16-19(3)34-22-10-8-9-11-23(22)35(28,30)31/h1,8-13,15,19H,14,16-17H2,2-6H3/t19-,26-/m1/s1.
What are the key properties of methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate has a molecular weight of 611.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-iodo-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate is sourced from PubChem (CID 135136813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).