5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide

C69H86N14O12S2 — CID 159703616

About 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide

5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide (PubChem CID 159703616) has the molecular formula C69H86N14O12S2 and a molecular weight of 1367.67 g/mol. Its IUPAC name is 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide.

Molecular Properties

• Compound Name: 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide
• PubChem CID: 159703616
• Molecular Formula: C69H86N14O12S2
• Molecular Weight: 1367.67 g/mol
• Exact Mass: 1366.60
• IUPAC Name: 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C69H86N14O12S2/c1-37-23-58(85)46-29-59(86)43(26-44-31-73-50-19-11-9-17-48(44)50)28-60(87)52(21-13-14-22-61(70)71)79-66(92)53(25-42-15-7-6-8-16-42)82-68(94)55(30-47-33-72-36-75-47)81-65(91)41(5)78-69(95)56(35-97-96-34-46)83-67(93)54(27-45-32-74-51-20-12-10-18-49(45)51)80-64(90)40(4)77-63(89)39(3)76-62(88)38(2)24-57(37)84/h6-12,15-20,31-33,36-41,43,46,52-56,73-74H,13-14,21-30,34-35H2,1-5H3,(H3,70,71)(H,72,75)(H,76,88)(H,77,89)(H,78,95)(H,79,92)(H,80,90)(H,81,91)(H,82,94)(H,83,93)/t37-,38-,39-,40+,41+,43-,46+,52+,53-,54+,55+,56+/m1/s1
• InChIKey: MXXWKTGRIWUFSP-DHWCAKSPSA-N
• XLogP: 3.83
• TPSA: 411.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide?

The IUPAC name of 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide (CID 159703616) is 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide.

What is the SMILES notation for 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide?

The canonical SMILES for 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide?

The InChIKey is MXXWKTGRIWUFSP-DHWCAKSPSA-N. The full InChI is InChI=1S/C69H86N14O12S2/c1-37-23-58(85)46-29-59(86)43(26-44-31-73-50-19-11-9-17-48(44)50)28-60(87)52(21-13-14-22-61(70)71)79-66(92)53(25-42-15-7-6-8-16-42)82-68(94)55(30-47-33-72-36-75-47)81-65(91)41(5)78-69(95)56(35-97-96-34-46)83-67(93)54(27-45-32-74-51-20-12-10-18-49(45)51)80-64(90)40(4)77-63(89)39(3)76-62(88)38(2)24-57(37)84/h6-12,15-20,31-33,36-41,43,46,52-56,73-74H,13-14,21-30,34-35H2,1-5H3,(H3,70,71)(H,72,75)(H,76,88)(H,77,89)(H,78,95)(H,79,92)(H,80,90)(H,81,91)(H,82,94)(H,83,93)/t37-,38-,39-,40+,41+,43-,46+,52+,53-,54+,55+,56+/m1/s1.

What are the key properties of 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide?

5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide has a molecular weight of 1367.67 g/mol, XLogP of 3.83, 13 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide is sourced from PubChem (CID 159703616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).