[5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium

C49H67FN9O12+ — CID 162714582

About [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium

[5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium (PubChem CID 162714582) has the molecular formula C49H67FN9O12+ and a molecular weight of 993.12 g/mol. Its IUPAC name is [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium.

Molecular Properties

• Compound Name: [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium
• PubChem CID: 162714582
• Molecular Formula: C49H67FN9O12+
• Molecular Weight: 993.12 g/mol
• Exact Mass: 992.49
• IUPAC Name: [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium
• SMILES: C=[N+](C)C(=O)CCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)Nc1ccc(COC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1)C(C)C
• InChI: InChI=1S/C49H66FN9O12/c1-9-57-27-33(47(67)68)43(63)32-25-34(50)38(26-37(32)57)58-21-23-59(24-22-58)48(69)70-28-30-13-15-31(16-14-30)52-44(64)36(19-20-51)54-46(66)42(29(2)3)55-45(65)35(17-18-41(62)71-49(4,5)6)53-39(60)11-10-12-40(61)56(7)8/h13-16,25-27,29,35-36,42H,7,9-12,17-24,28,51H2,1-6,8H3,(H4-,52,53,54,55,60,64,65,66,67,68)/p+1/t35-,36-,42-/m0/s1
• InChIKey: BHWXAEAUAGHGHK-KVZRGUCQSA-O
• XLogP: 2.88
• TPSA: 280.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.12
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium?

The IUPAC name of [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium (CID 162714582) is [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium.

What is the SMILES notation for [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium?

The canonical SMILES for [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium is C=[N+](C)C(=O)CCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)Nc1ccc(COC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1)C(C)C.

What is the InChIKey of [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium?

The InChIKey is BHWXAEAUAGHGHK-KVZRGUCQSA-O. The full InChI is InChI=1S/C49H66FN9O12/c1-9-57-27-33(47(67)68)43(63)32-25-34(50)38(26-37(32)57)58-21-23-59(24-22-58)48(69)70-28-30-13-15-31(16-14-30)52-44(64)36(19-20-51)54-46(66)42(29(2)3)55-45(65)35(17-18-41(62)71-49(4,5)6)53-39(60)11-10-12-40(61)56(7)8/h13-16,25-27,29,35-36,42H,7,9-12,17-24,28,51H2,1-6,8H3,(H4-,52,53,54,55,60,64,65,66,67,68)/p+1/t35-,36-,42-/m0/s1.

What are the key properties of [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium?

[5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium has a molecular weight of 993.12 g/mol, XLogP of 2.88, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium is sourced from PubChem (CID 162714582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).