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

C36H61N7O6 — CID 11600067

About N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 11600067) has the molecular formula C36H61N7O6 and a molecular weight of 687.93 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 11600067
• Molecular Formula: C36H61N7O6
• Molecular Weight: 687.93 g/mol
• Exact Mass: 687.47
• IUPAC Name: N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC1CCCCC1
• InChI: InChI=1S/C36H61N7O6/c1-8-14-29(40-36(48)31(24(6)9-2)42-33(45)27-17-19-43(49)20-18-27)34(46)39-28(21-26-15-12-11-13-16-26)22-38-25(7)32(44)41-30(23(4)5)35(47)37-10-3/h17-20,23-26,28-31,38H,8-16,21-22H2,1-7H3,(H,37,47)(H,39,46)(H,40,48)(H,41,44)(H,42,45)/t24-,25-,28-,29-,30-,31-/m0/s1
• InChIKey: PPAXTPUFICJBEC-LPLFGQGVSA-N
• XLogP: 2.46
• TPSA: 184.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.93
LogP ≤ 5	2.46
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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (CID 11600067) is N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC1CCCCC1.

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

The InChIKey is PPAXTPUFICJBEC-LPLFGQGVSA-N. The full InChI is InChI=1S/C36H61N7O6/c1-8-14-29(40-36(48)31(24(6)9-2)42-33(45)27-17-19-43(49)20-18-27)34(46)39-28(21-26-15-12-11-13-16-26)22-38-25(7)32(44)41-30(23(4)5)35(47)37-10-3/h17-20,23-26,28-31,38H,8-16,21-22H2,1-7H3,(H,37,47)(H,39,46)(H,40,48)(H,41,44)(H,42,45)/t24-,25-,28-,29-,30-,31-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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 687.93 g/mol, XLogP of 2.46, 20 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-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-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 11600067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).