(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

C35H41N7O12S2 — CID 154423378

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CSCCC(=O)NCNC(N)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
InChIInChI=1S/C35H41N7O12S2/c1-19(43)27-29-35(2,14-20-3-7-22(8-4-20)41(50)51)30(28(32(46)47)40(29)31(27)45)56-25-13-24(17-55-12-11-26(44)37-18-38-33(36)48)39(15-25)34(49)54-16-21-5-9-23(10-6-21)42(52)53/h3-10,19,24-25,27,29,43H,11-18H2,1-2H3,(H,37,44)(H,46,47)(H3,36,38,48)/t19-,24+,25+,27-,29+,35-/m1/s1
InChIKeyQKLWSUXORHINKM-WCYHFONNSA-N
MW815.88 g/mol
LogP2.95
Rot. Bonds17

About (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

(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 (PubChem CID 154423378) has the molecular formula C35H41N7O12S2 and a molecular weight of 815.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154423378
Molecular FormulaC35H41N7O12S2
Molecular Weight815.88 g/mol
Exact Mass815.23
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CSCCC(=O)NCNC(N)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
InChIInChI=1S/C35H41N7O12S2/c1-19(43)27-29-35(2,14-20-3-7-22(8-4-20)41(50)51)30(28(32(46)47)40(29)31(27)45)56-25-13-24(17-55-12-11-26(44)37-18-38-33(36)48)39(15-25)34(49)54-16-21-5-9-23(10-6-21)42(52)53/h3-10,19,24-25,27,29,43H,11-18H2,1-2H3,(H,37,44)(H,46,47)(H3,36,38,48)/t19-,24+,25+,27-,29+,35-/m1/s1
InChIKeyQKLWSUXORHINKM-WCYHFONNSA-N
XLogP2.95
TPSA277.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.88
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-[(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
(4R,5S,6S)-3-[(3S,5S)-5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-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 67867787
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[2-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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-carboxylate
CID 154423367
(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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864718
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67832662
(4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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 18657768
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CSCCC(=O)NCNC(N)=O)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)-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?
The InChIKey is QKLWSUXORHINKM-WCYHFONNSA-N. The full InChI is InChI=1S/C35H41N7O12S2/c1-19(43)27-29-35(2,14-20-3-7-22(8-4-20)41(50)51)30(28(32(46)47)40(29)31(27)45)56-25-13-24(17-55-12-11-26(44)37-18-38-33(36)48)39(15-25)34(49)54-16-21-5-9-23(10-6-21)42(52)53/h3-10,19,24-25,27,29,43H,11-18H2,1-2H3,(H,37,44)(H,46,47)(H3,36,38,48)/t19-,24+,25+,27-,29+,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 815.88 g/mol, XLogP of 2.95, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154423378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).