7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C47H59FN8O9 — CID 138483249

About 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 138483249) has the molecular formula C47H59FN8O9 and a molecular weight of 899.03 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 138483249
• Molecular Formula: C47H59FN8O9
• Molecular Weight: 899.03 g/mol
• Exact Mass: 898.44
• IUPAC Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: C=C(/C=C\C=C/C)[C@@H](C)NC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CC(C)(C)C1
• InChI: InChI=1S/C47H59FN8O9/c1-7-9-10-12-29(3)30(4)51-42(61)47(27-46(5,6)28-47)43(62)53-36(13-11-18-50-44(49)63)40(58)52-32-16-14-31(15-17-32)26-65-45(64)56-21-19-55(20-22-56)38-24-37-33(23-35(38)48)39(57)34(41(59)60)25-54(37)8-2/h7,9-10,12,14-17,23-25,30,36H,3,8,11,13,18-22,26-28H2,1-2,4-6H3,(H,51,61)(H,52,58)(H,53,62)(H,59,60)(H3,49,50,63)/b9-7-,12-10-/t30-,36+/m1/s1
• InChIKey: UXUVHMCBYFLSIF-GIGHMFSDSA-N
• XLogP: 5.19
• TPSA: 234.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.03
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 138483249) is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is C=C(/C=C\C=C/C)[C@@H](C)NC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CC(C)(C)C1.

What is the InChIKey of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UXUVHMCBYFLSIF-GIGHMFSDSA-N. The full InChI is InChI=1S/C47H59FN8O9/c1-7-9-10-12-29(3)30(4)51-42(61)47(27-46(5,6)28-47)43(62)53-36(13-11-18-50-44(49)63)40(58)52-32-16-14-31(15-17-32)26-65-45(64)56-21-19-55(20-22-56)38-24-37-33(23-35(38)48)39(57)34(41(59)60)25-54(37)8-2/h7,9-10,12,14-17,23-25,30,36H,3,8,11,13,18-22,26-28H2,1-2,4-6H3,(H,51,61)(H,52,58)(H,53,62)(H,59,60)(H3,49,50,63)/b9-7-,12-10-/t30-,36+/m1/s1.

What are the key properties of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 899.03 g/mol, XLogP of 5.19, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[3,3-dimethyl-1-[[(2R,4Z,6Z)-3-methylideneocta-4,6-dien-2-yl]carbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138483249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).