sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H28N4O10S — CID 56976747

IUPACsulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C1=C(C(=O)OS)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28N4O10S/c1-3-20(28-27(35)40-13-16-6-10-18(11-7-16)31(38)39)22-19(12-15-4-8-17(9-5-15)30(36)37)23-21(14(2)32)25(33)29(23)24(22)26(34)41-42/h4-11,14,19-21,23,32,42H,3,12-13H2,1-2H3,(H,28,35)/t14-,19?,20?,21-,23-/m1/s1
InChIKeyNFLLHKRRBVHHJS-OJGOBTSNSA-N
MW600.61 g/mol
LogP3.23
Rot. Bonds11

About sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56976747) has the molecular formula C27H28N4O10S and a molecular weight of 600.61 g/mol. Its IUPAC name is sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID56976747
Molecular FormulaC27H28N4O10S
Molecular Weight600.61 g/mol
Exact Mass600.15
IUPAC Namesulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C1=C(C(=O)OS)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28N4O10S/c1-3-20(28-27(35)40-13-16-6-10-18(11-7-16)31(38)39)22-19(12-15-4-8-17(9-5-15)30(36)37)23-21(14(2)32)25(33)29(23)24(22)26(34)41-42/h4-11,14,19-21,23,32,42H,3,12-13H2,1-2H3,(H,28,35)/t14-,19?,20?,21-,23-/m1/s1
InChIKeyNFLLHKRRBVHHJS-OJGOBTSNSA-N
XLogP3.23
TPSA191.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(4-nitrophenyl)methyl (4R,5R,6S)-3-(2-chloroethoxycarbonyloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139703770
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzylsulfanylmethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57203313
(4-nitrophenyl)methyl (4S,6R)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18606737
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10625006
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57246388
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56976747) is sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C1=C(C(=O)OS)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NFLLHKRRBVHHJS-OJGOBTSNSA-N. The full InChI is InChI=1S/C27H28N4O10S/c1-3-20(28-27(35)40-13-16-6-10-18(11-7-16)31(38)39)22-19(12-15-4-8-17(9-5-15)30(36)37)23-21(14(2)32)25(33)29(23)24(22)26(34)41-42/h4-11,14,19-21,23,32,42H,3,12-13H2,1-2H3,(H,28,35)/t14-,19?,20?,21-,23-/m1/s1.
What are the key properties of sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 600.61 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56976747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).