2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine

C56H84N16O10 — CID 162658783

About 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine

2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine (PubChem CID 162658783) has the molecular formula C56H84N16O10 and a molecular weight of 1141.39 g/mol. Its IUPAC name is 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine
• PubChem CID: 162658783
• Molecular Formula: C56H84N16O10
• Molecular Weight: 1141.39 g/mol
• Exact Mass: 1140.66
• IUPAC Name: 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C56H84N16O10/c1-31(2)43-51(79)65-37(21-13-25-61-55(57)58)47(75)63-33(5)45(73)68-40(30-36-19-11-8-12-20-36)54(82)72-28-16-24-42(72)50(78)70-44(32(3)4)52(80)66-38(22-14-26-62-56(59)60)48(76)64-34(6)46(74)67-39(29-35-17-9-7-10-18-35)53(81)71-27-15-23-41(71)49(77)69-43/h7-12,17-20,31-34,37-44H,13-16,21-30H2,1-6H3,(H,63,75)(H,64,76)(H,65,79)(H,66,80)(H,67,74)(H,68,73)(H,69,77)(H,70,78)(H4,57,58,61)(H4,59,60,62)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m0/s1
• InChIKey: JAVQGPAWLUZEEM-DMJVNHSLSA-N
• XLogP: -2.20
• TPSA: 402.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.39
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine (CID 162658783) is 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine is CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine?

The InChIKey is JAVQGPAWLUZEEM-DMJVNHSLSA-N. The full InChI is InChI=1S/C56H84N16O10/c1-31(2)43-51(79)65-37(21-13-25-61-55(57)58)47(75)63-33(5)45(73)68-40(30-36-19-11-8-12-20-36)54(82)72-28-16-24-42(72)50(78)70-44(32(3)4)52(80)66-38(22-14-26-62-56(59)60)48(76)64-34(6)46(74)67-39(29-35-17-9-7-10-18-35)53(81)71-27-15-23-41(71)49(77)69-43/h7-12,17-20,31-34,37-44H,13-16,21-30H2,1-6H3,(H,63,75)(H,64,76)(H,65,79)(H,66,80)(H,67,74)(H,68,73)(H,69,77)(H,70,78)(H4,57,58,61)(H4,59,60,62)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m0/s1.

What are the key properties of 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine?

2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine has a molecular weight of 1141.39 g/mol, XLogP of -2.20, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine is sourced from PubChem (CID 162658783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).