(4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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

C34H38FN5O12S — CID 22864682

IUPAC(4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CC(F)CN(C)C(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C34H38FN5O12S/c1-18-28-27(19(2)41)31(42)38(28)29(32(43)44)30(18)53-26-13-25(37(15-26)34(46)52-17-21-6-10-24(11-7-21)40(49)50)12-22(35)14-36(3)33(45)51-16-20-4-8-23(9-5-20)39(47)48/h4-11,18-19,22,25-28,41H,12-17H2,1-3H3,(H,43,44)/t18-,19-,22?,25-,26+,27-,28-/m1/s1
InChIKeySKRRXSMPRRUYEM-MEVMMUSJSA-N
MW759.77 g/mol
LogP4.47
Rot. Bonds14

About (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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

(4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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 (PubChem CID 22864682) has the molecular formula C34H38FN5O12S and a molecular weight of 759.77 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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
PubChem CID22864682
Molecular FormulaC34H38FN5O12S
Molecular Weight759.77 g/mol
Exact Mass759.22
IUPAC Name(4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CC(F)CN(C)C(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C34H38FN5O12S/c1-18-28-27(19(2)41)31(42)38(28)29(32(43)44)30(18)53-26-13-25(37(15-26)34(46)52-17-21-6-10-24(11-7-21)40(49)50)12-22(35)14-36(3)33(45)51-16-20-4-8-23(9-5-20)39(47)48/h4-11,18-19,22,25-28,41H,12-17H2,1-3H3,(H,43,44)/t18-,19-,22?,25-,26+,27-,28-/m1/s1
InChIKeySKRRXSMPRRUYEM-MEVMMUSJSA-N
XLogP4.47
TPSA223.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.77
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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?
The IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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 22864682) is (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CC(F)CN(C)C(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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?
The InChIKey is SKRRXSMPRRUYEM-MEVMMUSJSA-N. The full InChI is InChI=1S/C34H38FN5O12S/c1-18-28-27(19(2)41)31(42)38(28)29(32(43)44)30(18)53-26-13-25(37(15-26)34(46)52-17-21-6-10-24(11-7-21)40(49)50)12-22(35)14-36(3)33(45)51-16-20-4-8-23(9-5-20)39(47)48/h4-11,18-19,22,25-28,41H,12-17H2,1-3H3,(H,43,44)/t18-,19-,22?,25-,26+,27-,28-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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?
(4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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 has a molecular weight of 759.77 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-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 is sourced from PubChem (CID 22864682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).