2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine

C35H65N13O8S — CID 10191012

About 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine (PubChem CID 10191012) has the molecular formula C35H65N13O8S and a molecular weight of 828.05 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine
• PubChem CID: 10191012
• Molecular Formula: C35H65N13O8S
• Molecular Weight: 828.05 g/mol
• Exact Mass: 827.48
• IUPAC Name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine
• SMILES: CSCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C35H65N13O8S/c1-18(2)15-24-32(55)47-25(16-19(3)4)31(54)44-21(9-7-12-40-34(36)37)28(51)45-23(11-14-57-6)30(53)43-22(10-8-13-41-35(38)39)29(52)48-26(17-49)33(56)42-20(5)27(50)46-24/h18-26,49H,7-17H2,1-6H3,(H,42,56)(H,43,53)(H,44,54)(H,45,51)(H,46,50)(H,47,55)(H,48,52)(H4,36,37,40)(H4,38,39,41)/t20-,21-,22-,23-,24-,25-,26-/m0/s1
• InChIKey: CUOQCZVDWJURDK-OLDNPOFQSA-N
• XLogP: -3.64
• TPSA: 352.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.05
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine (CID 10191012) is 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine is CSCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?

The InChIKey is CUOQCZVDWJURDK-OLDNPOFQSA-N. The full InChI is InChI=1S/C35H65N13O8S/c1-18(2)15-24-32(55)47-25(16-19(3)4)31(54)44-21(9-7-12-40-34(36)37)28(51)45-23(11-14-57-6)30(53)43-22(10-8-13-41-35(38)39)29(52)48-26(17-49)33(56)42-20(5)27(50)46-24/h18-26,49H,7-17H2,1-6H3,(H,42,56)(H,43,53)(H,44,54)(H,45,51)(H,46,50)(H,47,55)(H,48,52)(H4,36,37,40)(H4,38,39,41)/t20-,21-,22-,23-,24-,25-,26-/m0/s1.

What are the key properties of 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine?

2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine has a molecular weight of 828.05 g/mol, XLogP of -3.64, 16 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine is sourced from PubChem (CID 10191012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).