bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide

C146H280N38O26 — CID 159631859

About bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide

bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide (PubChem CID 159631859) has the molecular formula C146H280N38O26 and a molecular weight of 2984.09 g/mol. Its IUPAC name is bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide.

Molecular Properties

• Compound Name: bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide
• PubChem CID: 159631859
• Molecular Formula: C146H280N38O26
• Molecular Weight: 2984.09 g/mol
• Exact Mass: 2982.18
• IUPAC Name: bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)CC(=O)[C@@H](C)CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(C)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(C)=O.CC[C@H](C(=O)NC)[C@@H](C)CC.CC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/2C39H75N9O6.C35H65N11O8.C24H46N8O5.C9H19NO/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35(52)46-31(21-19-24-45-39(42)43)37(54)47-32(25-28(2)3)34(51)26-30(20-18-23-44-38(40)41)36(53)48-33(27-49)29(4)50;1-6-20(5)23(7-2)33(54)44-24(11-9-13-43-35(40)41)27(48)16-22(18-47)32(53)45-25(14-19(3)4)28(49)15-21(10-8-12-42-34(38)39)31(52)46-26(30(37)51)17-29(36)50;1-14(2)10-18(20(35)11-16(21(25)36)7-5-9-31-24(28)29)32-22(37)17(13-33)12-19(34)15(3)6-4-8-30-23(26)27;1-5-7(3)8(6-2)9(11)10-4/h2*28,30-33,49H,5-27H2,1-4H3,(H,46,52)(H,47,54)(H,48,53)(H4,40,41,44)(H4,42,43,45);19-26,47H,6-18H2,1-5H3,(H2,36,50)(H2,37,51)(H,44,54)(H,45,53)(H,46,52)(H4,38,39,42)(H4,40,41,43);14-18,33H,4-13H2,1-3H3,(H2,25,36)(H,32,37)(H4,26,27,30)(H4,28,29,31);7-8H,5-6H2,1-4H3,(H,10,11)/t2*30-,31+,32+,33+;20-,21+,22-,23-,24-,25-,26-;15-,16+,17-,18-;7-,8-/m11000/s1
• InChIKey: MPFOPTYZXIIATB-SMOAEQNKSA-N
• XLogP: 5.33
• TPSA: 1182.05 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 34
• Rotatable Bonds: 121
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2984.09
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide?

The IUPAC name of bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide (CID 159631859) is bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide.

What is the SMILES notation for bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide?

The canonical SMILES for bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CO)CC(=O)[C@@H](C)CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(C)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(C)=O.CC[C@H](C(=O)NC)[C@@H](C)CC.CC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC.

What is the InChIKey of bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide?

The InChIKey is MPFOPTYZXIIATB-SMOAEQNKSA-N. The full InChI is InChI=1S/2C39H75N9O6.C35H65N11O8.C24H46N8O5.C9H19NO/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35(52)46-31(21-19-24-45-39(42)43)37(54)47-32(25-28(2)3)34(51)26-30(20-18-23-44-38(40)41)36(53)48-33(27-49)29(4)50;1-6-20(5)23(7-2)33(54)44-24(11-9-13-43-35(40)41)27(48)16-22(18-47)32(53)45-25(14-19(3)4)28(49)15-21(10-8-12-42-34(38)39)31(52)46-26(30(37)51)17-29(36)50;1-14(2)10-18(20(35)11-16(21(25)36)7-5-9-31-24(28)29)32-22(37)17(13-33)12-19(34)15(3)6-4-8-30-23(26)27;1-5-7(3)8(6-2)9(11)10-4/h2*28,30-33,49H,5-27H2,1-4H3,(H,46,52)(H,47,54)(H,48,53)(H4,40,41,44)(H4,42,43,45);19-26,47H,6-18H2,1-5H3,(H2,36,50)(H2,37,51)(H,44,54)(H,45,53)(H,46,52)(H4,38,39,42)(H4,40,41,43);14-18,33H,4-13H2,1-3H3,(H2,25,36)(H,32,37)(H4,26,27,30)(H4,28,29,31);7-8H,5-6H2,1-4H3,(H,10,11)/t2*30-,31+,32+,33+;20-,21+,22-,23-,24-,25-,26-;15-,16+,17-,18-;7-,8-/m11000/s1.

What are the key properties of bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide?

bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide has a molecular weight of 2984.09 g/mol, XLogP of 5.33, 121 rotatable bonds, 34 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]amino]-1-oxopentan-2-yl]hexadecanamide);(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide;(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanamide;(2S,3S)-2-ethyl-N,3-dimethylpentanamide is sourced from PubChem (CID 159631859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).