(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C41H42N6O16S — CID 88653118

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C4OCC(NC(=O)OCc5ccc([N+](=O)[O-])cc5)CO4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
InChIInChI=1S/C41H42N6O16S/c1-22(48)32-34-41(2,16-23-3-9-27(10-4-23)45(54)55)35(33(37(50)51)44(34)36(32)49)64-30-15-31(43(17-30)40(53)63-19-25-7-13-29(14-8-25)47(58)59)38-60-20-26(21-61-38)42-39(52)62-18-24-5-11-28(12-6-24)46(56)57/h3-14,22,26,30-32,34,38,48H,15-21H2,1-2H3,(H,42,52)(H,50,51)/t22-,26?,30+,31+,32-,34+,38?,41-/m1/s1
InChIKeyGFDDCYFZYRWSSM-VNWQZVLYSA-N
MW906.88 g/mol
LogP4.66
Rot. Bonds15

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88653118) has the molecular formula C41H42N6O16S and a molecular weight of 906.88 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88653118
Molecular FormulaC41H42N6O16S
Molecular Weight906.88 g/mol
Exact Mass906.24
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C4OCC(NC(=O)OCc5ccc([N+](=O)[O-])cc5)CO4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
InChIInChI=1S/C41H42N6O16S/c1-22(48)32-34-41(2,16-23-3-9-27(10-4-23)45(54)55)35(33(37(50)51)44(34)36(32)49)64-30-15-31(43(17-30)40(53)63-19-25-7-13-29(14-8-25)47(58)59)38-60-20-26(21-61-38)42-39(52)62-18-24-5-11-28(12-6-24)46(56)57/h3-14,22,26,30-32,34,38,48H,15-21H2,1-2H3,(H,42,52)(H,50,51)/t22-,26?,30+,31+,32-,34+,38?,41-/m1/s1
InChIKeyGFDDCYFZYRWSSM-VNWQZVLYSA-N
XLogP4.66
TPSA293.59 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.88
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(carbamoylamino)methylamino]-3-oxopropyl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154423378
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88653313
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66939827
(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57240821
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(methoxymethylsulfanyl)-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70003877
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657831
(4R,5S,6S)-3-[(3S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67705883
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10748252
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15200292
(4-nitrophenyl)methyl 2-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10795823
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-(1-methylpyrrolidin-3-yl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57218217
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(phenylsulfanylmethyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881040

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88653118) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C4OCC(NC(=O)OCc5ccc([N+](=O)[O-])cc5)CO4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GFDDCYFZYRWSSM-VNWQZVLYSA-N. The full InChI is InChI=1S/C41H42N6O16S/c1-22(48)32-34-41(2,16-23-3-9-27(10-4-23)45(54)55)35(33(37(50)51)44(34)36(32)49)64-30-15-31(43(17-30)40(53)63-19-25-7-13-29(14-8-25)47(58)59)38-60-20-26(21-61-38)42-39(52)62-18-24-5-11-28(12-6-24)46(56)57/h3-14,22,26,30-32,34,38,48H,15-21H2,1-2H3,(H,42,52)(H,50,51)/t22-,26?,30+,31+,32-,34+,38?,41-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 906.88 g/mol, XLogP of 4.66, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[5-[(4-nitrophenyl)methoxycarbonylamino]-1,3-dioxan-2-yl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88653118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).