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

C98H166N22O18 — CID 161351155

About N-[(2S)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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 161351155) has the molecular formula C98H166N22O18 and a molecular weight of 1940.54 g/mol. Its IUPAC name is N-[(2S)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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: 161351155
• Molecular Formula: C98H166N22O18
• Molecular Weight: 1940.54 g/mol
• Exact Mass: 1939.28
• IUPAC Name: N-[(2S)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC)CC(C)C.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](CC)C(=O)NCC)CC(C)C.CCC[C@H](NC(=O)[C@H](CCC#N)NC(=O)c1cc[n+]([O-])cc1)C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC(C)C
• InChI: InChI=1S/C34H59N7O6.C32H52N8O6.C32H55N7O6/c1-10-13-27(38-34(46)29(23(8)11-2)40-31(43)25-14-16-41(47)17-15-25)33(45)37-26(18-21(4)5)20-36-24(9)30(42)39-28(19-22(6)7)32(44)35-12-3;1-8-11-25(38-31(44)26(12-10-15-33)37-29(42)23-13-16-40(46)17-14-23)30(43)36-24(18-20(3)4)19-35-22(7)28(41)39-27(21(5)6)32(45)34-9-2;1-9-13-26(37-32(44)27(21(7)10-2)38-29(41)23-14-16-39(45)17-15-23)31(43)35-24(18-20(5)6)19-34-22(8)28(40)36-25(11-3)30(42)33-12-4/h14-17,21-24,26-29,36H,10-13,18-20H2,1-9H3,(H,35,44)(H,37,45)(H,38,46)(H,39,42)(H,40,43);13-14,16-17,20-22,24-27,35H,8-12,18-19H2,1-7H3,(H,34,45)(H,36,43)(H,37,42)(H,38,44)(H,39,41);14-17,20-22,24-27,34H,9-13,18-19H2,1-8H3,(H,33,42)(H,35,43)(H,36,40)(H,37,44)(H,38,41)/t23-,24-,26-,27-,28-,29-;22-,24-,25-,26-,27-;21-,22-,24-,25-,26-,27-/m000/s1
• InChIKey: VNYCRZUJZGIHAT-SQZUOWAVSA-N
• XLogP: 4.01
• TPSA: 577.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 61
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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 161351155) is N-[(2S)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC)CC(C)C.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](CC)C(=O)NCC)CC(C)C.CCC[C@H](NC(=O)[C@H](CCC#N)NC(=O)c1cc[n+]([O-])cc1)C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC(C)C.

What is the InChIKey of N-[(2S)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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 VNYCRZUJZGIHAT-SQZUOWAVSA-N. The full InChI is InChI=1S/C34H59N7O6.C32H52N8O6.C32H55N7O6/c1-10-13-27(38-34(46)29(23(8)11-2)40-31(43)25-14-16-41(47)17-15-25)33(45)37-26(18-21(4)5)20-36-24(9)30(42)39-28(19-22(6)7)32(44)35-12-3;1-8-11-25(38-31(44)26(12-10-15-33)37-29(42)23-13-16-40(46)17-14-23)30(43)36-24(18-20(3)4)19-35-22(7)28(41)39-27(21(5)6)32(45)34-9-2;1-9-13-26(37-32(44)27(21(7)10-2)38-29(41)23-14-16-39(45)17-15-23)31(43)35-24(18-20(5)6)19-34-22(8)28(40)36-25(11-3)30(42)33-12-4/h14-17,21-24,26-29,36H,10-13,18-20H2,1-9H3,(H,35,44)(H,37,45)(H,38,46)(H,39,42)(H,40,43);13-14,16-17,20-22,24-27,35H,8-12,18-19H2,1-7H3,(H,34,45)(H,36,43)(H,37,42)(H,38,44)(H,39,41);14-17,20-22,24-27,34H,9-13,18-19H2,1-8H3,(H,33,42)(H,35,43)(H,36,40)(H,37,44)(H,38,41)/t23-,24-,26-,27-,28-,29-;22-,24-,25-,26-,27-;21-,22-,24-,25-,26-,27-/m000/s1.

What are the key properties of N-[(2S)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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 1940.54 g/mol, XLogP of 4.01, 61 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyano-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-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-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-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-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 161351155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).