2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate

C27H32N2O7S — CID 25140739

IUPAC2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)OCC[C@H]3C(=O)N[C@@]4([C@@H](O)[C@@H]5C=CCCC5)C(=O)O[C@@]34C)cccc12
InChIInChI=1S/C27H32N2O7S/c1-26-20(24(31)28-27(26,25(32)36-26)23(30)17-9-5-4-6-10-17)15-16-35-37(33,34)22-14-8-11-18-19(22)12-7-13-21(18)29(2)3/h5,7-9,11-14,17,20,23,30H,4,6,10,15-16H2,1-3H3,(H,28,31)/t17-,20+,23+,26+,27+/m1/s1
InChIKeyKHUBMJSUZYEULF-PDIKNTFRSA-N
MW528.63 g/mol
LogP2.52
Rot. Bonds8

About 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate

2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 25140739) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID25140739
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)OCC[C@H]3C(=O)N[C@@]4([C@@H](O)[C@@H]5C=CCCC5)C(=O)O[C@@]34C)cccc12
InChIInChI=1S/C27H32N2O7S/c1-26-20(24(31)28-27(26,25(32)36-26)23(30)17-9-5-4-6-10-17)15-16-35-37(33,34)22-14-8-11-18-19(22)12-7-13-21(18)29(2)3/h5,7-9,11-14,17,20,23,30H,4,6,10,15-16H2,1-3H3,(H,28,31)/t17-,20+,23+,26+,27+/m1/s1
InChIKeyKHUBMJSUZYEULF-PDIKNTFRSA-N
XLogP2.52
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate (CID 25140739) is 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)OCC[C@H]3C(=O)N[C@@]4([C@@H](O)[C@@H]5C=CCCC5)C(=O)O[C@@]34C)cccc12.
What is the InChIKey of 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is KHUBMJSUZYEULF-PDIKNTFRSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-26-20(24(31)28-27(26,25(32)36-26)23(30)17-9-5-4-6-10-17)15-16-35-37(33,34)22-14-8-11-18-19(22)12-7-13-21(18)29(2)3/h5,7-9,11-14,17,20,23,30H,4,6,10,15-16H2,1-3H3,(H,28,31)/t17-,20+,23+,26+,27+/m1/s1.
What are the key properties of 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate?
2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 528.63 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 25140739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).