(4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide

C39H52N8O8S2 — CID 159358705

About (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide

(4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide (PubChem CID 159358705) has the molecular formula C39H52N8O8S2 and a molecular weight of 825.03 g/mol. Its IUPAC name is (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide
• PubChem CID: 159358705
• Molecular Formula: C39H52N8O8S2
• Molecular Weight: 825.03 g/mol
• Exact Mass: 824.33
• IUPAC Name: (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide
• SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C39H52N8O8S2/c1-22(48)34-39(55)46-31(35(41)51)20-56-57-21-32(43-23(2)49)38(54)45-30(16-24-10-4-3-5-11-24)37(53)44-29(17-26-19-42-28-14-7-6-13-27(26)28)33(50)18-25(36(52)47-34)12-8-9-15-40/h3-7,10-11,13-14,19,22,25,29-32,34,42,48H,8-9,12,15-18,20-21,40H2,1-2H3,(H2,41,51)(H,43,49)(H,44,53)(H,45,54)(H,46,55)(H,47,52)/t22-,25-,29-,30+,31+,32+,34+/m1/s1
• InChIKey: LIGFMZPDCULOMA-XQZJKGIDSA-N
• XLogP: 0.36
• TPSA: 267.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.03
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide (CID 159358705) is (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide is CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide?

The InChIKey is LIGFMZPDCULOMA-XQZJKGIDSA-N. The full InChI is InChI=1S/C39H52N8O8S2/c1-22(48)34-39(55)46-31(35(41)51)20-56-57-21-32(43-23(2)49)38(54)45-30(16-24-10-4-3-5-11-24)37(53)44-29(17-26-19-42-28-14-7-6-13-27(26)28)33(50)18-25(36(52)47-34)12-8-9-15-40/h3-7,10-11,13-14,19,22,25,29-32,34,42,48H,8-9,12,15-18,20-21,40H2,1-2H3,(H2,41,51)(H,43,49)(H,44,53)(H,45,54)(H,46,55)(H,47,52)/t22-,25-,29-,30+,31+,32+,34+/m1/s1.

What are the key properties of (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide?

(4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide has a molecular weight of 825.03 g/mol, XLogP of 0.36, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide is sourced from PubChem (CID 159358705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).