2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid

C39H58N9O10S2+ — CID 154592505

About 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid

2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid (PubChem CID 154592505) has the molecular formula C39H58N9O10S2+ and a molecular weight of 877.08 g/mol. Its IUPAC name is 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid
• PubChem CID: 154592505
• Molecular Formula: C39H58N9O10S2+
• Molecular Weight: 877.08 g/mol
• Exact Mass: 876.37
• IUPAC Name: 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCC[N+]2(C)CCOCC2)NC(=O)CCSSCC(C(N)=O)NC(=O)[C@H](C)N(CCc2c[nH]c3ccccc23)C1=O
• InChI: InChI=1S/C39H57N9O10S2/c1-24-39(57)47(13-11-26-21-41-28-9-5-4-8-27(26)28)25(2)36(54)46-31(35(40)53)23-60-59-19-12-32(49)44-29(10-6-7-14-48(3)15-17-58-18-16-48)37(55)42-22-33(50)45-30(20-34(51)52)38(56)43-24/h4-5,8-9,21,24-25,29-31,41H,6-7,10-20,22-23H2,1-3H3,(H7-,40,42,43,44,45,46,49,50,51,52,53,54,55,56)/p+1/t24-,25-,29-,30?,31?/m0/s1
• InChIKey: WCBAHVZJVYQREY-LLCANRNESA-O
• XLogP: -0.61
• TPSA: 271.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.08
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

The IUPAC name of 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid (CID 154592505) is 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid.

What is the SMILES notation for 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

The canonical SMILES for 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid is C[C@@H]1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCC[N+]2(C)CCOCC2)NC(=O)CCSSCC(C(N)=O)NC(=O)[C@H](C)N(CCc2c[nH]c3ccccc23)C1=O.

What is the InChIKey of 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

The InChIKey is WCBAHVZJVYQREY-LLCANRNESA-O. The full InChI is InChI=1S/C39H57N9O10S2/c1-24-39(57)47(13-11-26-21-41-28-9-5-4-8-27(26)28)25(2)36(54)46-31(35(40)53)23-60-59-19-12-32(49)44-29(10-6-7-14-48(3)15-17-58-18-16-48)37(55)42-22-33(50)45-30(20-34(51)52)38(56)43-24/h4-5,8-9,21,24-25,29-31,41H,6-7,10-20,22-23H2,1-3H3,(H7-,40,42,43,44,45,46,49,50,51,52,53,54,55,56)/p+1/t24-,25-,29-,30?,31?/m0/s1.

What are the key properties of 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid?

2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid has a molecular weight of 877.08 g/mol, XLogP of -0.61, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S,10S,19S)-4-carbamoyl-8-[2-(1H-indol-3-yl)ethyl]-7,10-dimethyl-19-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-13-yl]acetic acid is sourced from PubChem (CID 154592505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).