N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide

C34H57FN6O6 — CID 58596876

About N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide

N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 58596876) has the molecular formula C34H57FN6O6 and a molecular weight of 664.86 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 58596876
• Molecular Formula: C34H57FN6O6
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.43
• IUPAC Name: N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1F)[C@@H](C)CC)C(=O)N[C@H](CC[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC(C)C
• InChI: InChI=1S/C34H57FN6O6/c1-10-13-27(38-34(46)29(22(8)11-2)40-31(43)25-16-17-41(47)19-26(25)35)32(44)37-24(18-20(4)5)15-14-23(9)30(42)39-28(21(6)7)33(45)36-12-3/h16-17,19-24,27-29H,10-15,18H2,1-9H3,(H,36,45)(H,37,44)(H,38,46)(H,39,42)(H,40,43)/t22-,23+,24+,27-,28-,29-/m0/s1
• InChIKey: YIYZHFXOBAASGC-KDFJOCBYSA-N
• XLogP: 3.11
• TPSA: 172.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide?

The IUPAC name of N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide (CID 58596876) is N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1F)[C@@H](C)CC)C(=O)N[C@H](CC[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC(C)C.

What is the InChIKey of N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide?

The InChIKey is YIYZHFXOBAASGC-KDFJOCBYSA-N. The full InChI is InChI=1S/C34H57FN6O6/c1-10-13-27(38-34(46)29(22(8)11-2)40-31(43)25-16-17-41(47)19-26(25)35)32(44)37-24(18-20(4)5)15-14-23(9)30(42)39-28(21(6)7)33(45)36-12-3/h16-17,19-24,27-29H,10-15,18H2,1-9H3,(H,36,45)(H,37,44)(H,38,46)(H,39,42)(H,40,43)/t22-,23+,24+,27-,28-,29-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide?

N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 664.86 g/mol, XLogP of 3.11, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[[(2S)-1-[[(4R,7R)-8-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-fluoro-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 58596876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).