N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide

C28H48N6O6 — CID 59848602

About N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide

N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 59848602) has the molecular formula C28H48N6O6 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 59848602
• Molecular Formula: C28H48N6O6
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.36
• IUPAC Name: N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@H](CN[C@@H](CO)C(=O)NCC)CC(C)C
• InChI: InChI=1S/C28H48N6O6/c1-7-10-22(27(38)31-21(15-18(4)5)16-30-23(17-35)26(37)29-9-3)32-28(39)24(19(6)8-2)33-25(36)20-11-13-34(40)14-12-20/h11-14,18-19,21-24,30,35H,7-10,15-17H2,1-6H3,(H,29,37)(H,31,38)(H,32,39)(H,33,36)/t19-,21-,22-,23-,24-/m0/s1
• InChIKey: QYFNLRZPXWQXTA-DUSBTPNUSA-N
• XLogP: 0.37
• TPSA: 175.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?

The IUPAC name of N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (CID 59848602) is N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@H](CN[C@@H](CO)C(=O)NCC)CC(C)C.

What is the InChIKey of N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?

The InChIKey is QYFNLRZPXWQXTA-DUSBTPNUSA-N. The full InChI is InChI=1S/C28H48N6O6/c1-7-10-22(27(38)31-21(15-18(4)5)16-30-23(17-35)26(37)29-9-3)32-28(39)24(19(6)8-2)33-25(36)20-11-13-34(40)14-12-20/h11-14,18-19,21-24,30,35H,7-10,15-17H2,1-6H3,(H,29,37)(H,31,38)(H,32,39)(H,33,36)/t19-,21-,22-,23-,24-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?

N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 0.37, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 59848602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).