2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide

C58H72N16O10 — CID 134466953

About 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide

2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide (PubChem CID 134466953) has the molecular formula C58H72N16O10 and a molecular weight of 1153.32 g/mol. Its IUPAC name is 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide
• PubChem CID: 134466953
• Molecular Formula: C58H72N16O10
• Molecular Weight: 1153.32 g/mol
• Exact Mass: 1152.56
• IUPAC Name: 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide
• SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C58H72N16O10/c1-33-49(76)72-45(26-35-15-6-3-7-16-35)56(83)74-24-12-21-47(74)57(84)73-23-11-20-46(73)55(82)71-43(28-37-31-62-32-65-37)54(81)68-41(25-34-13-4-2-5-14-34)52(79)67-40(19-10-22-63-58(60)61)50(77)69-42(27-36-30-64-39-18-9-8-17-38(36)39)53(80)70-44(29-48(59)75)51(78)66-33/h2-9,13-18,30-33,40-47,64H,10-12,19-29H2,1H3,(H2,59,75)(H,62,65)(H,66,78)(H,67,79)(H,68,81)(H,69,77)(H,70,80)(H,71,82)(H,72,76)(H4,60,61,63)/t33-,40-,41+,42-,43-,44-,45-,46-,47+/m0/s1
• InChIKey: GCKALZNYTZTPLF-BESZUINWSA-N
• XLogP: -1.50
• TPSA: 396.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.32
LogP ≤ 5	-1.50
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-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide?

The IUPAC name of 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide (CID 134466953) is 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide.

What is the SMILES notation for 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide?

The canonical SMILES for 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide?

The InChIKey is GCKALZNYTZTPLF-BESZUINWSA-N. The full InChI is InChI=1S/C58H72N16O10/c1-33-49(76)72-45(26-35-15-6-3-7-16-35)56(83)74-24-12-21-47(74)57(84)73-23-11-20-46(73)55(82)71-43(28-37-31-62-32-65-37)54(81)68-41(25-34-13-4-2-5-14-34)52(79)67-40(19-10-22-63-58(60)61)50(77)69-42(27-36-30-64-39-18-9-8-17-38(36)39)53(80)70-44(29-48(59)75)51(78)66-33/h2-9,13-18,30-33,40-47,64H,10-12,19-29H2,1H3,(H2,59,75)(H,62,65)(H,66,78)(H,67,79)(H,68,81)(H,69,77)(H,70,80)(H,71,82)(H,72,76)(H4,60,61,63)/t33-,40-,41+,42-,43-,44-,45-,46-,47+/m0/s1.

What are the key properties of 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide?

2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide has a molecular weight of 1153.32 g/mol, XLogP of -1.50, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-15-yl]acetamide is sourced from PubChem (CID 134466953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).