1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide

C40H57N6O6+ — CID 11592864

About 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide

1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide (PubChem CID 11592864) has the molecular formula C40H57N6O6+ and a molecular weight of 717.93 g/mol. Its IUPAC name is 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide
• PubChem CID: 11592864
• Molecular Formula: C40H57N6O6+
• Molecular Weight: 717.93 g/mol
• Exact Mass: 717.43
• IUPAC Name: 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-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](CC(C)C)[C@@H](O)CC(=O)NC(CCCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C40H56N6O6/c1-6-14-33(43-40(51)37(28(5)7-2)45-38(49)30-20-23-46(52)24-21-30)39(50)44-34(25-27(3)4)35(47)26-36(48)42-32(31-18-11-12-22-41-31)19-13-17-29-15-9-8-10-16-29/h8-12,15-16,18,20-24,27-28,32-35,37,47H,6-7,13-14,17,19,25-26H2,1-5H3,(H4-,42,43,44,45,48,49,50,51,52)/p+1/t28-,32?,33-,34-,35-,37-/m0/s1
• InChIKey: MJUPMZZLBZQIRJ-APFWHBNBSA-O
• XLogP: 4.20
• TPSA: 173.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.93
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide?

The IUPAC name of 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide (CID 11592864) is 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide.

What is the SMILES notation for 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide?

The canonical SMILES for 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-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](CC(C)C)[C@@H](O)CC(=O)NC(CCCc1ccccc1)c1ccccn1.

What is the InChIKey of 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide?

The InChIKey is MJUPMZZLBZQIRJ-APFWHBNBSA-O. The full InChI is InChI=1S/C40H56N6O6/c1-6-14-33(43-40(51)37(28(5)7-2)45-38(49)30-20-23-46(52)24-21-30)39(50)44-34(25-27(3)4)35(47)26-36(48)42-32(31-18-11-12-22-41-31)19-13-17-29-15-9-8-10-16-29/h8-12,15-16,18,20-24,27-28,32-35,37,47H,6-7,13-14,17,19,25-26H2,1-5H3,(H4-,42,43,44,45,48,49,50,51,52)/p+1/t28-,32?,33-,34-,35-,37-/m0/s1.

What are the key properties of 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide?

1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide has a molecular weight of 717.93 g/mol, XLogP of 4.20, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 11592864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).