1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine

C78H98N24O11S2 — CID 154988614

About 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine

1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine (PubChem CID 154988614) has the molecular formula C78H98N24O11S2 and a molecular weight of 1611.93 g/mol. Its IUPAC name is 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine
• PubChem CID: 154988614
• Molecular Formula: C78H98N24O11S2
• Molecular Weight: 1611.93 g/mol
• Exact Mass: 1610.73
• IUPAC Name: 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)N(CCCC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=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/C78H98N24O11S2/c1-2-3-30-102-77(113)99-62(37-50-41-84-44-90-50)71(109)94-58(33-46-19-8-5-9-20-46)68(106)91-55(25-14-28-85-75(79)80)65(103)95-59(34-47-38-87-53-23-12-10-21-51(47)53)69(107)98-63-42-114-115-78(102)100-72(110)60(35-48-39-88-54-24-13-11-22-52(48)54)96-66(104)56(26-15-29-86-76(81)82)92-67(105)57(32-45-17-6-4-7-18-45)93-70(108)61(36-49-40-83-43-89-49)97-73(111)64-27-16-31-101(64)74(63)112/h4-13,17-24,38-41,43-44,55-64,78,87-88H,2-3,14-16,25-37,42H2,1H3,(H,83,89)(H,84,90)(H,91,106)(H,92,105)(H,93,108)(H,94,109)(H,95,103)(H,96,104)(H,97,111)(H,98,107)(H,99,113)(H,100,110)(H4,79,80,85)(H4,81,82,86)/t55-,56-,57+,58+,59-,60-,61-,62-,63-,64-,78?/m0/s1
• InChIKey: LREXBEVADZTPIJ-FZMFXGSXSA-N
• XLogP: 1.24
• TPSA: 527.29 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.93
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	17

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 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine (CID 154988614) is 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)N(CCCC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=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 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine?

The InChIKey is LREXBEVADZTPIJ-FZMFXGSXSA-N. The full InChI is InChI=1S/C78H98N24O11S2/c1-2-3-30-102-77(113)99-62(37-50-41-84-44-90-50)71(109)94-58(33-46-19-8-5-9-20-46)68(106)91-55(25-14-28-85-75(79)80)65(103)95-59(34-47-38-87-53-23-12-10-21-51(47)53)69(107)98-63-42-114-115-78(102)100-72(110)60(35-48-39-88-54-24-13-11-22-52(48)54)96-66(104)56(26-15-29-86-76(81)82)92-67(105)57(32-45-17-6-4-7-18-45)93-70(108)61(36-49-40-83-43-89-49)97-73(111)64-27-16-31-101(64)74(63)112/h4-13,17-24,38-41,43-44,55-64,78,87-88H,2-3,14-16,25-37,42H2,1H3,(H,83,89)(H,84,90)(H,91,106)(H,92,105)(H,93,108)(H,94,109)(H,95,103)(H,96,104)(H,97,111)(H,98,107)(H,99,113)(H,100,110)(H4,79,80,85)(H4,81,82,86)/t55-,56-,57+,58+,59-,60-,61-,62-,63-,64-,78?/m0/s1.

What are the key properties of 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine?

1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine has a molecular weight of 1611.93 g/mol, XLogP of 1.24, 23 rotatable bonds, 20 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R,7S,10S,13R,16S,19S,26S,29R,32S,35S)-13,29-dibenzyl-23-butyl-16-(3-carbamimidamidopropyl)-10,26-bis(1H-imidazol-4-ylmethyl)-19,35-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,24,27,30,33,36-undecaoxo-39,40-dithia-3,9,12,15,18,21,23,25,28,31,34,37-dodecazatricyclo[20.15.3.03,7]tetracontan-32-yl]propyl]guanidine is sourced from PubChem (CID 154988614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).