(4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

C54H50F2N8O16S — CID 10820099

About (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

(4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 10820099) has the molecular formula C54H50F2N8O16S and a molecular weight of 1137.10 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 10820099
• Molecular Formula: C54H50F2N8O16S
• Molecular Weight: 1137.10 g/mol
• Exact Mass: 1136.30
• IUPAC Name: (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)N[C@H]4CCN(c5c(F)cc6c(=O)c(C(=O)OCc7ccc([N+](=O)[O-])cc7)cn(C7CC7)c6c5F)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C54H50F2N8O16S/c1-27-44-42(28(2)65)51(68)61(44)47(53(70)79-25-30-5-11-35(12-6-30)63(74)75)49(27)81-37-19-41(60(22-37)54(71)80-26-31-7-13-36(14-8-31)64(76)77)50(67)57-32-17-18-58(21-32)46-40(55)20-38-45(43(46)56)59(33-15-16-33)23-39(48(38)66)52(69)78-24-29-3-9-34(10-4-29)62(72)73/h3-14,20,23,27-28,32-33,37,41-42,44,65H,15-19,21-22,24-26H2,1-2H3,(H,57,67)/t27-,28-,32+,37+,41+,42-,44-/m1/s1
• InChIKey: YXWLNNYEGWSIDA-BKTYYZNESA-N
• XLogP: 6.72
• TPSA: 306.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.10
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 10820099) is (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)N[C@H]4CCN(c5c(F)cc6c(=O)c(C(=O)OCc7ccc([N+](=O)[O-])cc7)cn(C7CC7)c6c5F)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is YXWLNNYEGWSIDA-BKTYYZNESA-N. The full InChI is InChI=1S/C54H50F2N8O16S/c1-27-44-42(28(2)65)51(68)61(44)47(53(70)79-25-30-5-11-35(12-6-30)63(74)75)49(27)81-37-19-41(60(22-37)54(71)80-26-31-7-13-36(14-8-31)64(76)77)50(67)57-32-17-18-58(21-32)46-40(55)20-38-45(43(46)56)59(33-15-16-33)23-39(48(38)66)52(69)78-24-29-3-9-34(10-4-29)62(72)73/h3-14,20,23,27-28,32-33,37,41-42,44,65H,15-19,21-22,24-26H2,1-2H3,(H,57,67)/t27-,28-,32+,37+,41+,42-,44-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

(4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 1137.10 g/mol, XLogP of 6.72, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[[(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]pyrrolidine-2-carbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10820099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).