7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C46H62FN11O12 — CID 162714581

About 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 162714581) has the molecular formula C46H62FN11O12 and a molecular weight of 980.06 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 162714581
• Molecular Formula: C46H62FN11O12
• Molecular Weight: 980.06 g/mol
• Exact Mass: 979.46
• IUPAC Name: 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21
• InChI: InChI=1S/C46H62FN11O12/c1-6-56-24-30(44(67)68)40(63)29-22-31(47)35(23-34(29)56)57-18-20-58(21-19-57)46(69)70-25-27-10-12-28(13-11-27)51-41(64)33(16-17-50-45(48)49)53-43(66)39(26(2)3)54-42(65)32(14-15-38(61)62)52-36(59)8-7-9-37(60)55(4)5/h10-13,22-24,26,32-33,39H,6-9,14-21,25H2,1-5H3,(H,51,64)(H,52,59)(H,53,66)(H,54,65)(H,61,62)(H,67,68)(H4,48,49,50)/t32-,33-,39-/m0/s1
• InChIKey: PSNIVIOUCBMLLS-SVWFWBBMSA-N
• XLogP: 1.15
• TPSA: 330.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.06
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 162714581) is 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]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)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PSNIVIOUCBMLLS-SVWFWBBMSA-N. The full InChI is InChI=1S/C46H62FN11O12/c1-6-56-24-30(44(67)68)40(63)29-22-31(47)35(23-34(29)56)57-18-20-58(21-19-57)46(69)70-25-27-10-12-28(13-11-27)51-41(64)33(16-17-50-45(48)49)53-43(66)39(26(2)3)54-42(65)32(14-15-38(61)62)52-36(59)8-7-9-37(60)55(4)5/h10-13,22-24,26,32-33,39H,6-9,14-21,25H2,1-5H3,(H,51,64)(H,52,59)(H,53,66)(H,54,65)(H,61,62)(H,67,68)(H4,48,49,50)/t32-,33-,39-/m0/s1.

What are the key properties of 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 980.06 g/mol, XLogP of 1.15, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 162714581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).