(1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone

C74H97N21O13S2 — CID 154988680

About (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone

(1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone (PubChem CID 154988680) has the molecular formula C74H97N21O13S2 and a molecular weight of 1552.86 g/mol. Its IUPAC name is (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone.

Molecular Properties

• Compound Name: (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone
• PubChem CID: 154988680
• Molecular Formula: C74H97N21O13S2
• Molecular Weight: 1552.86 g/mol
• Exact Mass: 1551.70
• IUPAC Name: (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone
• SMILES: C[C@@H]1NC(=O)[C@@H]2CSS[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C74H97N21O13S2/c1-41-62(97)85-52(21-9-12-24-75)63(98)86-53(22-10-13-25-76)64(99)87-54(23-11-14-26-77)65(100)89-57(29-44-34-81-51-20-8-6-18-49(44)51)70(105)94-73-74(108)95-37-47(96)32-61(95)72(107)92-59(31-46-36-79-40-83-46)69(104)88-55(27-42-15-3-2-4-16-42)66(101)91-58(30-45-35-78-39-82-45)68(103)90-56(28-43-33-80-50-19-7-5-17-48(43)50)67(102)93-60(38-109-110-73)71(106)84-41/h2-8,15-20,33-36,39-41,47,52-61,73,80-81,96H,9-14,21-32,37-38,75-77H2,1H3,(H,78,82)(H,79,83)(H,84,106)(H,85,97)(H,86,98)(H,87,99)(H,88,104)(H,89,100)(H,90,103)(H,91,101)(H,92,107)(H,93,102)(H,94,105)/t41-,47+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,73-/m0/s1
• InChIKey: TZYOKWGSLWJTMN-CBTHJQLQSA-N
• XLogP: -1.32
• TPSA: 527.64 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.86
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	19
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 (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

The IUPAC name of (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone (CID 154988680) is (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone.

What is the SMILES notation for (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

The canonical SMILES for (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone is C[C@@H]1NC(=O)[C@@H]2CSS[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

The InChIKey is TZYOKWGSLWJTMN-CBTHJQLQSA-N. The full InChI is InChI=1S/C74H97N21O13S2/c1-41-62(97)85-52(21-9-12-24-75)63(98)86-53(22-10-13-25-76)64(99)87-54(23-11-14-26-77)65(100)89-57(29-44-34-81-51-20-8-6-18-49(44)51)70(105)94-73-74(108)95-37-47(96)32-61(95)72(107)92-59(31-46-36-79-40-83-46)69(104)88-55(27-42-15-3-2-4-16-42)66(101)91-58(30-45-35-78-39-82-45)68(103)90-56(28-43-33-80-50-19-7-5-17-48(43)50)67(102)93-60(38-109-110-73)71(106)84-41/h2-8,15-20,33-36,39-41,47,52-61,73,80-81,96H,9-14,21-32,37-38,75-77H2,1H3,(H,78,82)(H,79,83)(H,84,106)(H,85,97)(H,86,98)(H,87,99)(H,88,104)(H,89,100)(H,90,103)(H,91,101)(H,92,107)(H,93,102)(H,94,105)/t41-,47+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,73-/m0/s1.

What are the key properties of (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone?

(1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone has a molecular weight of 1552.86 g/mol, XLogP of -1.32, 22 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone is sourced from PubChem (CID 154988680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).