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

C38H59N7O6 — CID 11585699

About N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 11585699) has the molecular formula C38H59N7O6 and a molecular weight of 709.93 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 11585699
• Molecular Formula: C38H59N7O6
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.45
• IUPAC Name: N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C38H59N7O6/c1-9-26(7)33(44-35(47)29-18-20-45(51)21-19-29)38(50)42-31(17-16-28-14-12-11-13-15-28)36(48)41-30(22-24(3)4)23-40-27(8)34(46)43-32(25(5)6)37(49)39-10-2/h11-15,18-21,24-27,30-33,40H,9-10,16-17,22-23H2,1-8H3,(H,39,49)(H,41,48)(H,42,50)(H,43,46)(H,44,47)/t26-,27-,30-,31-,32-,33-/m0/s1
• InChIKey: ZSYXPEAXRPYXCW-DSJYZMGYSA-N
• XLogP: 2.37
• TPSA: 184.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	2.37
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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (CID 11585699) is N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C.

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

The InChIKey is ZSYXPEAXRPYXCW-DSJYZMGYSA-N. The full InChI is InChI=1S/C38H59N7O6/c1-9-26(7)33(44-35(47)29-18-20-45(51)21-19-29)38(50)42-31(17-16-28-14-12-11-13-15-28)36(48)41-30(22-24(3)4)23-40-27(8)34(46)43-32(25(5)6)37(49)39-10-2/h11-15,18-21,24-27,30-33,40H,9-10,16-17,22-23H2,1-8H3,(H,39,49)(H,41,48)(H,42,50)(H,43,46)(H,44,47)/t26-,27-,30-,31-,32-,33-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 709.93 g/mol, XLogP of 2.37, 21 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-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 11585699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).