7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C62H72ClFN12O12S2 — CID 59015664

About 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 59015664) has the molecular formula C62H72ClFN12O12S2 and a molecular weight of 1295.91 g/mol. Its IUPAC name is 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59015664
• Molecular Formula: C62H72ClFN12O12S2
• Molecular Weight: 1295.91 g/mol
• Exact Mass: 1294.45
• IUPAC Name: 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NC(=O)Nc3ccc(NC(=S)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NC4C=CCC5CN(c6c(F)cc7c(=O)c(C(=O)O)cn(C8CC8)c7c6Cl)CC54)cc3)c2)c1
• InChI: InChI=1S/C62H72ClFN12O12S2/c1-5-23-65-60(85)68-39-12-8-14-42(27-39)90(87,88)73-40-13-6-10-35(26-40)48(29-51(77)78)72-61(86)67-37-17-19-38(20-18-37)69-62(89)66-34(4)58(82)75-24-9-16-50(75)57(81)71-49(25-33(2)3)56(80)70-47-15-7-11-36-30-74(31-44(36)47)54-46(64)28-43-53(52(54)63)76(41-21-22-41)32-45(55(43)79)59(83)84/h6-8,10,12-15,17-20,26-28,32-34,36,41,44,47-50,73H,5,9,11,16,21-25,29-31H2,1-4H3,(H,70,80)(H,71,81)(H,77,78)(H,83,84)(H2,65,68,85)(H2,66,69,89)(H2,67,72,86)/t34-,36?,44?,47?,48?,49-,50-/m0/s1
• InChIKey: NIUAEQLAABZJIP-MKTWBSRMSA-N
• XLogP: 7.89
• TPSA: 330.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1295.91
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 59015664) is 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NC(=O)Nc3ccc(NC(=S)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NC4C=CCC5CN(c6c(F)cc7c(=O)c(C(=O)O)cn(C8CC8)c7c6Cl)CC54)cc3)c2)c1.

What is the InChIKey of 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NIUAEQLAABZJIP-MKTWBSRMSA-N. The full InChI is InChI=1S/C62H72ClFN12O12S2/c1-5-23-65-60(85)68-39-12-8-14-42(27-39)90(87,88)73-40-13-6-10-35(26-40)48(29-51(77)78)72-61(86)67-37-17-19-38(20-18-37)69-62(89)66-34(4)58(82)75-24-9-16-50(75)57(81)71-49(25-33(2)3)56(80)70-47-15-7-11-36-30-74(31-44(36)47)54-46(64)28-43-53(52(54)63)76(41-21-22-41)32-45(55(43)79)59(83)84/h6-8,10,12-15,17-20,26-28,32-34,36,41,44,47-50,73H,5,9,11,16,21-25,29-31H2,1-4H3,(H,70,80)(H,71,81)(H,77,78)(H,83,84)(H2,65,68,85)(H2,66,69,89)(H2,67,72,86)/t34-,36?,44?,47?,48?,49-,50-/m0/s1.

What are the key properties of 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1295.91 g/mol, XLogP of 7.89, 23 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59015664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).