3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium

C56H96N23O16S4+3 — CID 117072085

About 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium

3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium (PubChem CID 117072085) has the molecular formula C56H96N23O16S4+3 and a molecular weight of 1475.80 g/mol. Its IUPAC name is 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium
• PubChem CID: 117072085
• Molecular Formula: C56H96N23O16S4+3
• Molecular Weight: 1475.80 g/mol
• Exact Mass: 1474.63
• IUPAC Name: 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H]2C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NCC(=O)N[C@@H](CSS2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N1)C(N)=O
• InChI: InChI=1S/C56H93N23O16S4/c1-26(2)13-33(45(59)86)75-54(95)39-23-97-96-22-29-16-36(71-41(81)18-57)51(92)76-34(14-27(3)4)47(88)68-20-42(82)70-30(7-5-11-65-55(60)61)46(87)67-21-43(83)72-38(24-98-99-29)53(94)74-32(9-10-44(84)85)49(90)78-37(17-40(58)80)52(93)77-35(15-28-19-64-25-69-28)50(91)73-31(48(89)79-39)8-6-12-66-56(62)63/h19,25-27,29-39H,5-18,20-24,57H2,1-4H3,(H2,58,80)(H2,59,86)(H,64,69)(H,67,87)(H,68,88)(H,70,82)(H,71,81)(H,72,83)(H,73,91)(H,74,94)(H,75,95)(H,76,92)(H,77,93)(H,78,90)(H,79,89)(H,84,85)(H4,60,61,65)(H4,62,63,66)/p+3/t29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
• InChIKey: WWJUSLCOQJZKFG-GFNYYJKXSA-Q
• XLogP: -12.59
• TPSA: 661.02 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.80
LogP ≤ 5	-12.59
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium?

The IUPAC name of 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium (CID 117072085) is 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium.

What is the SMILES notation for 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium?

The canonical SMILES for 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium is CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H]2C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NCC(=O)N[C@@H](CSS2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N1)C(N)=O.

What is the InChIKey of 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium?

The InChIKey is WWJUSLCOQJZKFG-GFNYYJKXSA-Q. The full InChI is InChI=1S/C56H93N23O16S4/c1-26(2)13-33(45(59)86)75-54(95)39-23-97-96-22-29-16-36(71-41(81)18-57)51(92)76-34(14-27(3)4)47(88)68-20-42(82)70-30(7-5-11-65-55(60)61)46(87)67-21-43(83)72-38(24-98-99-29)53(94)74-32(9-10-44(84)85)49(90)78-37(17-40(58)80)52(93)77-35(15-28-19-64-25-69-28)50(91)73-31(48(89)79-39)8-6-12-66-56(62)63/h19,25-27,29-39H,5-18,20-24,57H2,1-4H3,(H2,58,80)(H2,59,86)(H,64,69)(H,67,87)(H,68,88)(H,70,82)(H,71,81)(H,72,83)(H,73,91)(H,74,94)(H,75,95)(H,76,92)(H,77,93)(H,78,90)(H,79,89)(H,84,85)(H4,60,61,65)(H4,62,63,66)/p+3/t29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1.

What are the key properties of 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium?

3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium has a molecular weight of 1475.80 g/mol, XLogP of -12.59, 24 rotatable bonds, 23 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 117072085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).