[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate

C28H32F2N2O6S — CID 121432552

IUPAC[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate
SMILESC#CC(=O)ON(C(=O)OC(C)(C)C)C(C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C28H32F2N2O6S/c1-7-26(33)38-32(27(34)37-28(4,5)6)19(3)22-16-23(29)21(15-24(22)30)17-31-18(2)13-14-25(39(31,35)36)20-11-9-8-10-12-20/h1,8-12,15-16,18-19,25H,13-14,17H2,2-6H3/t18-,19?,25+/m0/s1
InChIKeyCSUTYCVCJYMSDB-DDPOZMNISA-N
MW562.64 g/mol
LogP5.41
Rot. Bonds5

About [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate

[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate (PubChem CID 121432552) has the molecular formula C28H32F2N2O6S and a molecular weight of 562.64 g/mol. Its IUPAC name is [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate.

Molecular Properties

Compound Name[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate
PubChem CID121432552
Molecular FormulaC28H32F2N2O6S
Molecular Weight562.64 g/mol
Exact Mass562.19
IUPAC Name[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate
SMILESC#CC(=O)ON(C(=O)OC(C)(C)C)C(C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C28H32F2N2O6S/c1-7-26(33)38-32(27(34)37-28(4,5)6)19(3)22-16-23(29)21(15-24(22)30)17-31-18(2)13-14-25(39(31,35)36)20-11-9-8-10-12-20/h1,8-12,15-16,18-19,25H,13-14,17H2,2-6H3/t18-,19?,25+/m0/s1
InChIKeyCSUTYCVCJYMSDB-DDPOZMNISA-N
XLogP5.41
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate?
The IUPAC name of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate (CID 121432552) is [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate.
What is the SMILES notation for [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate?
The canonical SMILES for [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate is C#CC(=O)ON(C(=O)OC(C)(C)C)C(C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate?
The InChIKey is CSUTYCVCJYMSDB-DDPOZMNISA-N. The full InChI is InChI=1S/C28H32F2N2O6S/c1-7-26(33)38-32(27(34)37-28(4,5)6)19(3)22-16-23(29)21(15-24(22)30)17-31-18(2)13-14-25(39(31,35)36)20-11-9-8-10-12-20/h1,8-12,15-16,18-19,25H,13-14,17H2,2-6H3/t18-,19?,25+/m0/s1.
What are the key properties of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate?
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate has a molecular weight of 562.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate is sourced from PubChem (CID 121432552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).