5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide

C78H98N16O14S2 — CID 160585385

About 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide

5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide (PubChem CID 160585385) has the molecular formula C78H98N16O14S2 and a molecular weight of 1547.87 g/mol. Its IUPAC name is 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide.

Molecular Properties

• Compound Name: 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide
• PubChem CID: 160585385
• Molecular Formula: C78H98N16O14S2
• Molecular Weight: 1547.87 g/mol
• Exact Mass: 1546.69
• IUPAC Name: 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C78H98N16O14S2/c1-43-28-65(97)50-34-66(98)47(31-48-37-84-55-22-11-9-20-53(48)55)33-67(99)57(24-13-14-26-68(79)80)87-70(101)59(29-45-16-5-3-6-17-45)90-75(106)64-36-52(96)40-94(64)77(108)44(2)86-73(104)62(42-110-109-41-50)92-72(103)61(32-49-38-85-56-23-12-10-21-54(49)56)89-69(100)58(25-15-27-83-78(81)82)88-71(102)60(30-46-18-7-4-8-19-46)91-74(105)63-35-51(95)39-93(63)76(43)107/h3-12,16-23,37-38,43-44,47,50-52,57-64,84-85,95-96H,13-15,24-36,39-42H2,1-2H3,(H3,79,80)(H,86,104)(H,87,101)(H,88,102)(H,89,100)(H,90,106)(H,91,105)(H,92,103)(H4,81,82,83)/t43-,44+,47-,50+,51-,52-,57+,58+,59-,60-,61+,62+,63+,64+/m1/s1
• InChIKey: RCICFAICMFLDCC-GAUPYDFMSA-N
• XLogP: 2.17
• TPSA: 479.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.87
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide?

The IUPAC name of 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide (CID 160585385) is 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide.

What is the SMILES notation for 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide?

The canonical SMILES for 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide?

The InChIKey is RCICFAICMFLDCC-GAUPYDFMSA-N. The full InChI is InChI=1S/C78H98N16O14S2/c1-43-28-65(97)50-34-66(98)47(31-48-37-84-55-22-11-9-20-53(48)55)33-67(99)57(24-13-14-26-68(79)80)87-70(101)59(29-45-16-5-3-6-17-45)90-75(106)64-36-52(96)40-94(64)77(108)44(2)86-73(104)62(42-110-109-41-50)92-72(103)61(32-49-38-85-56-23-12-10-21-54(49)56)89-69(100)58(25-15-27-83-78(81)82)88-71(102)60(30-46-18-7-4-8-19-46)91-74(105)63-35-51(95)39-93(63)76(43)107/h3-12,16-23,37-38,43-44,47,50-52,57-64,84-85,95-96H,13-15,24-36,39-42H2,1-2H3,(H3,79,80)(H,86,104)(H,87,101)(H,88,102)(H,89,100)(H,90,106)(H,91,105)(H,92,103)(H4,81,82,83)/t43-,44+,47-,50+,51-,52-,57+,58+,59-,60-,61+,62+,63+,64+/m1/s1.

What are the key properties of 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide?

5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide has a molecular weight of 1547.87 g/mol, XLogP of 2.17, 17 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide is sourced from PubChem (CID 160585385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).