(5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C28H31N3O6S3 — CID 87986360

IUPAC(5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCCN(Cc4ccccc4)C3)S[C@]12SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31N3O6S3/c1-2-22(32)23-25(33)30-24(26(34)35)27(39-21-9-6-14-29(16-21)15-18-7-4-3-5-8-18)40-28(23,30)38-17-19-10-12-20(13-11-19)31(36)37/h3-5,7-8,10-13,21-23,32H,2,6,9,14-17H2,1H3,(H,34,35)/t21?,22-,23+,28+/m0/s1
InChIKeyDXMMBFQVBPPBNY-QAVCWVONSA-N
MW601.77 g/mol
LogP5.11
Rot. Bonds11

About (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 87986360) has the molecular formula C28H31N3O6S3 and a molecular weight of 601.77 g/mol. Its IUPAC name is (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID87986360
Molecular FormulaC28H31N3O6S3
Molecular Weight601.77 g/mol
Exact Mass601.14
IUPAC Name(5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCCN(Cc4ccccc4)C3)S[C@]12SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31N3O6S3/c1-2-22(32)23-25(33)30-24(26(34)35)27(39-21-9-6-14-29(16-21)15-18-7-4-3-5-8-18)40-28(23,30)38-17-19-10-12-20(13-11-19)31(36)37/h3-5,7-8,10-13,21-23,32H,2,6,9,14-17H2,1H3,(H,34,35)/t21?,22-,23+,28+/m0/s1
InChIKeyDXMMBFQVBPPBNY-QAVCWVONSA-N
XLogP5.11
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 87986360) is (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCCN(Cc4ccccc4)C3)S[C@]12SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DXMMBFQVBPPBNY-QAVCWVONSA-N. The full InChI is InChI=1S/C28H31N3O6S3/c1-2-22(32)23-25(33)30-24(26(34)35)27(39-21-9-6-14-29(16-21)15-18-7-4-3-5-8-18)40-28(23,30)38-17-19-10-12-20(13-11-19)31(36)37/h3-5,7-8,10-13,21-23,32H,2,6,9,14-17H2,1H3,(H,34,35)/t21?,22-,23+,28+/m0/s1.
What are the key properties of (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 601.77 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-(1-benzylpiperidin-3-yl)sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 87986360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).