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

C75H115N15O13 — CID 161174186

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 161174186) has the molecular formula C75H115N15O13 and a molecular weight of 1434.84 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 161174186
• Molecular Formula: C75H115N15O13
• Molecular Weight: 1434.84 g/mol
• Exact Mass: 1433.88
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-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](CCC(N)=O)NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C.CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N(C)C(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C42H59N7O6.C33H56N8O7/c1-8-29(5)37(47-39(51)33-22-24-49(55)25-23-33)42(54)48(7)35(21-20-31-16-12-10-13-17-31)40(52)45-34(26-32-18-14-11-15-19-32)27-44-30(6)38(50)46-36(28(3)4)41(53)43-9-2;1-9-21(7)28(40-30(44)23-13-15-41(48)16-14-23)33(47)38-25(11-12-26(34)42)31(45)37-24(17-19(3)4)18-36-22(8)29(43)39-27(20(5)6)32(46)35-10-2/h10-19,22-25,28-30,34-37,44H,8-9,20-21,26-27H2,1-7H3,(H,43,53)(H,45,52)(H,46,50)(H,47,51);13-16,19-22,24-25,27-28,36H,9-12,17-18H2,1-8H3,(H2,34,42)(H,35,46)(H,37,45)(H,38,47)(H,39,43)(H,40,44)/t29-,30-,34-,35-,36-,37-;21-,22-,24-,25-,27-,28-/m00/s1
• InChIKey: UROUVQWDEAJVEJ-NNOAISPMSA-N
• XLogP: 2.91
• TPSA: 403.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.84
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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 (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (CID 161174186) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-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](CCC(N)=O)NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C.CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N(C)C(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C.

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

The InChIKey is UROUVQWDEAJVEJ-NNOAISPMSA-N. The full InChI is InChI=1S/C42H59N7O6.C33H56N8O7/c1-8-29(5)37(47-39(51)33-22-24-49(55)25-23-33)42(54)48(7)35(21-20-31-16-12-10-13-17-31)40(52)45-34(26-32-18-14-11-15-19-32)27-44-30(6)38(50)46-36(28(3)4)41(53)43-9-2;1-9-21(7)28(40-30(44)23-13-15-41(48)16-14-23)33(47)38-25(11-12-26(34)42)31(45)37-24(17-19(3)4)18-36-22(8)29(43)39-27(20(5)6)32(46)35-10-2/h10-19,22-25,28-30,34-37,44H,8-9,20-21,26-27H2,1-7H3,(H,43,53)(H,45,52)(H,46,50)(H,47,51);13-16,19-22,24-25,27-28,36H,9-12,17-18H2,1-8H3,(H2,34,42)(H,35,46)(H,37,45)(H,38,47)(H,39,43)(H,40,44)/t29-,30-,34-,35-,36-,37-;21-,22-,24-,25-,27-,28-/m00/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 1434.84 g/mol, XLogP of 2.91, 42 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]-2-[[(2S,3S)-3-methyl-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]pentanoyl]amino]pentanediamide;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]-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 161174186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).