2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide

C81H95N19O12S2 — CID 159803422

About 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide

2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide (PubChem CID 159803422) has the molecular formula C81H95N19O12S2 and a molecular weight of 1590.91 g/mol. Its IUPAC name is 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide
• PubChem CID: 159803422
• Molecular Formula: C81H95N19O12S2
• Molecular Weight: 1590.91 g/mol
• Exact Mass: 1589.68
• IUPAC Name: 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide
• SMILES: [H]/N=C(\N)C[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H]3CSSC[C@H](CC(=O)[C@H](Cc4c[nH]c5ccccc45)CC(=O)[C@@H]4C[C@@H](N/C(N)=N/[H])CN4C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](C)NC3=O)C(=O)C[C@@H](C)C(=O)C[C@@H](Cc3c[nH]cn3)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C81H95N19O12S2/c1-44-21-69(102)53-31-70(103)49(26-51-34-88-59-19-11-9-17-57(51)59)29-71(104)66-33-56(93-81(84)85)39-100(66)80(112)64(23-47-15-7-4-8-16-47)97-76(108)62(32-55-37-87-43-91-55)94-73(105)45(2)92-77(109)65(41-114-113-40-53)98-75(107)61(28-52-35-89-60-20-12-10-18-58(52)60)95-78(110)67-24-48(25-72(82)83)38-99(67)79(111)63(22-46-13-5-3-6-14-46)96-74(106)50(30-68(44)101)27-54-36-86-42-90-54/h3-20,34-37,42-45,48-50,53,56,61-67,88-89H,21-33,38-41H2,1-2H3,(H3,82,83)(H,86,90)(H,87,91)(H,92,109)(H,94,105)(H,95,110)(H,96,106)(H,97,108)(H,98,107)(H4,84,85,93)/t44-,45+,48+,49-,50-,53+,56-,61+,62+,63-,64-,65+,66+,67+/m1/s1
• InChIKey: NKBRTOIBPBUKPI-FMJUJHMFSA-N
• XLogP: 3.51
• TPSA: 484.21 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.91
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide?

The IUPAC name of 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide (CID 159803422) is 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide.

What is the SMILES notation for 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide?

The canonical SMILES for 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide is [H]/N=C(\N)C[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H]3CSSC[C@H](CC(=O)[C@H](Cc4c[nH]c5ccccc45)CC(=O)[C@@H]4C[C@@H](N/C(N)=N/[H])CN4C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](C)NC3=O)C(=O)C[C@@H](C)C(=O)C[C@@H](Cc3c[nH]cn3)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.

What is the InChIKey of 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide?

The InChIKey is NKBRTOIBPBUKPI-FMJUJHMFSA-N. The full InChI is InChI=1S/C81H95N19O12S2/c1-44-21-69(102)53-31-70(103)49(26-51-34-88-59-19-11-9-17-57(51)59)29-71(104)66-33-56(93-81(84)85)39-100(66)80(112)64(23-47-15-7-4-8-16-47)97-76(108)62(32-55-37-87-43-91-55)94-73(105)45(2)92-77(109)65(41-114-113-40-53)98-75(107)61(28-52-35-89-60-20-12-10-18-58(52)60)95-78(110)67-24-48(25-72(82)83)38-99(67)79(111)63(22-46-13-5-3-6-14-46)96-74(106)50(30-68(44)101)27-54-36-86-42-90-54/h3-20,34-37,42-45,48-50,53,56,61-67,88-89H,21-33,38-41H2,1-2H3,(H3,82,83)(H,86,90)(H,87,91)(H,92,109)(H,94,105)(H,95,110)(H,96,106)(H,97,108)(H,98,107)(H4,84,85,93)/t44-,45+,48+,49-,50-,53+,56-,61+,62+,63-,64-,65+,66+,67+/m1/s1.

What are the key properties of 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide?

2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide has a molecular weight of 1590.91 g/mol, XLogP of 3.51, 15 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide is sourced from PubChem (CID 159803422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).