(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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

C47H52N10O16S — CID 10866030

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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 10866030) has the molecular formula C47H52N10O16S and a molecular weight of 1045.05 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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: 10866030
• Molecular Formula: C47H52N10O16S
• Molecular Weight: 1045.05 g/mol
• Exact Mass: 1044.33
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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)CCCN=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/C47H52N10O16S/c1-26-39-38(27(2)58)43(61)54(39)40(44(62)71-23-28-5-11-32(12-6-28)55(65)66)41(26)74-35-20-36(49-21-35)42(60)53-19-17-31(22-53)50-37(59)4-3-18-48-45(51-46(63)72-24-29-7-13-33(14-8-29)56(67)68)52-47(64)73-25-30-9-15-34(16-10-30)57(69)70/h5-16,26-27,31,35-36,38-39,49,58H,3-4,17-25H2,1-2H3,(H,50,59)(H2,48,51,52,63,64)/t26-,27-,31+,35+,36+,38-,39-/m1/s1
• InChIKey: DAIOFQXXDZPPHW-UIYLEPHQSA-N
• XLogP: 3.69
• TPSA: 346.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.05
LogP ≤ 5	3.69
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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 10866030) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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)CCCN=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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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 DAIOFQXXDZPPHW-UIYLEPHQSA-N. The full InChI is InChI=1S/C47H52N10O16S/c1-26-39-38(27(2)58)43(61)54(39)40(44(62)71-23-28-5-11-32(12-6-28)55(65)66)41(26)74-35-20-36(49-21-35)42(60)53-19-17-31(22-53)50-37(59)4-3-18-48-45(51-46(63)72-24-29-7-13-33(14-8-29)56(67)68)52-47(64)73-25-30-9-15-34(16-10-30)57(69)70/h5-16,26-27,31,35-36,38-39,49,58H,3-4,17-25H2,1-2H3,(H,50,59)(H2,48,51,52,63,64)/t26-,27-,31+,35+,36+,38-,39-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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 1045.05 g/mol, XLogP of 3.69, 19 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-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]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 10866030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).