(1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone

C79H102N16O13S2 — CID 161016792

About (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone

(1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone (PubChem CID 161016792) has the molecular formula C79H102N16O13S2 and a molecular weight of 1547.92 g/mol. Its IUPAC name is (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone.

Molecular Properties

• Compound Name: (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone
• PubChem CID: 161016792
• Molecular Formula: C79H102N16O13S2
• Molecular Weight: 1547.92 g/mol
• Exact Mass: 1546.73
• IUPAC Name: (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone
• SMILES: C[C@@H]1CC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC1=O)C(=O)N1COC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CCC=N1)C(=O)C[C@@H](Cc1c[nH]c3ccccc13)C(=O)C2
• InChI: InChI=1S/C79H102N16O13S2/c1-47-30-69(97)53-36-70(98)50(32-51-39-85-58-22-7-5-20-56(51)58)35-71(99)62(37-54-19-15-29-84-54)90-75(103)63(31-48-16-3-2-4-17-48)91-77(105)65(38-55-41-83-45-87-55)93-78(106)67-42-108-46-95(67)79(107)66(44-110-109-43-53)94-76(104)64(33-52-40-86-59-23-8-6-21-57(52)59)92-74(102)61(25-11-14-28-82)89-73(101)60(24-10-13-27-81)88-72(100)49(34-68(47)96)18-9-12-26-80/h2-8,16-17,19-23,29,39-41,45,47,49-50,53,60-67,85-86H,9-15,18,24-28,30-38,42-44,46,80-82H2,1H3,(H,83,87)(H,88,100)(H,89,101)(H,90,103)(H,91,105)(H,92,102)(H,93,106)(H,94,104)/t47-,49-,50-,53+,60+,61+,62+,63-,64+,65+,66+,67+/m1/s1
• InChIKey: TXVDLNHZGUZPLD-CVVUCGTPSA-N
• XLogP: 4.09
• TPSA: 452.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.92
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

The IUPAC name of (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone (CID 161016792) is (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone.

What is the SMILES notation for (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

The canonical SMILES for (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone is C[C@@H]1CC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC1=O)C(=O)N1COC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CCC=N1)C(=O)C[C@@H](Cc1c[nH]c3ccccc13)C(=O)C2.

What is the InChIKey of (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

The InChIKey is TXVDLNHZGUZPLD-CVVUCGTPSA-N. The full InChI is InChI=1S/C79H102N16O13S2/c1-47-30-69(97)53-36-70(98)50(32-51-39-85-58-22-7-5-20-56(51)58)35-71(99)62(37-54-19-15-29-84-54)90-75(103)63(31-48-16-3-2-4-17-48)91-77(105)65(38-55-41-83-45-87-55)93-78(106)67-42-108-46-95(67)79(107)66(44-110-109-43-53)94-76(104)64(33-52-40-86-59-23-8-6-21-57(52)59)92-74(102)61(25-11-14-28-82)89-73(101)60(24-10-13-27-81)88-72(100)49(34-68(47)96)18-9-12-26-80/h2-8,16-17,19-23,29,39-41,45,47,49-50,53,60-67,85-86H,9-15,18,24-28,30-38,42-44,46,80-82H2,1H3,(H,83,87)(H,88,100)(H,89,101)(H,90,103)(H,91,105)(H,92,102)(H,93,106)(H,94,104)/t47-,49-,50-,53+,60+,61+,62+,63-,64+,65+,66+,67+/m1/s1.

What are the key properties of (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

(1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone has a molecular weight of 1547.92 g/mol, XLogP of 4.09, 22 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone is sourced from PubChem (CID 161016792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).