(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C46H50N10O16S — CID 10920205

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10920205) has the molecular formula C46H50N10O16S and a molecular weight of 1031.03 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10920205
• Molecular Formula: C46H50N10O16S
• Molecular Weight: 1031.03 g/mol
• Exact Mass: 1030.31
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](NC(=O)CCN=C(NC(=O)OCc5ccc([N+](=O)[O-])cc5)NC(=O)OCc5ccc([N+](=O)[O-])cc5)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C46H50N10O16S/c1-25-38-37(26(2)57)42(60)53(38)39(43(61)70-22-27-3-9-31(10-4-27)54(64)65)40(25)73-34-19-35(48-20-34)41(59)52-18-16-30(21-52)49-36(58)15-17-47-44(50-45(62)71-23-28-5-11-32(12-6-28)55(66)67)51-46(63)72-24-29-7-13-33(14-8-29)56(68)69/h3-14,25-26,30,34-35,37-38,48,57H,15-24H2,1-2H3,(H,49,58)(H2,47,50,51,62,63)/t25-,26-,30+,34+,35+,37-,38-/m1/s1
• InChIKey: YTRSBONGFOLSCZ-DQTMYKTNSA-N
• XLogP: 3.30
• TPSA: 346.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.03
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10920205) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](NC(=O)CCN=C(NC(=O)OCc5ccc([N+](=O)[O-])cc5)NC(=O)OCc5ccc([N+](=O)[O-])cc5)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YTRSBONGFOLSCZ-DQTMYKTNSA-N. The full InChI is InChI=1S/C46H50N10O16S/c1-25-38-37(26(2)57)42(60)53(38)39(43(61)70-22-27-3-9-31(10-4-27)54(64)65)40(25)73-34-19-35(48-20-34)41(59)52-18-16-30(21-52)49-36(58)15-17-47-44(50-45(62)71-23-28-5-11-32(12-6-28)55(66)67)51-46(63)72-24-29-7-13-33(14-8-29)56(68)69/h3-14,25-26,30,34-35,37-38,48,57H,15-24H2,1-2H3,(H,49,58)(H2,47,50,51,62,63)/t25-,26-,30+,34+,35+,37-,38-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 1031.03 g/mol, XLogP of 3.30, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10920205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).