2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

C40H58N9O11S2+ — CID 154592512

About 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (PubChem CID 154592512) has the molecular formula C40H58N9O11S2+ and a molecular weight of 905.09 g/mol. Its IUPAC name is 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• PubChem CID: 154592512
• Molecular Formula: C40H58N9O11S2+
• Molecular Weight: 905.09 g/mol
• Exact Mass: 904.37
• IUPAC Name: 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(CCCC[N+]2(C)CCOCC2)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CC(OCc3c[nH]c4ccccc34)CN2C1=O
• InChI: InChI=1S/C40H57N9O11S2/c1-24-40(58)48-21-26(60-22-25-19-42-28-8-4-3-7-27(25)28)17-32(48)39(57)47-31(36(41)54)23-62-61-16-10-33(50)45-29(9-5-6-11-49(2)12-14-59-15-13-49)37(55)43-20-34(51)46-30(18-35(52)53)38(56)44-24/h3-4,7-8,19,24,26,29-32,42H,5-6,9-18,20-23H2,1-2H3,(H7-,41,43,44,45,46,47,50,51,52,53,54,55,56,57)/p+1/t24-,26?,29?,30-,31-,32-/m0/s1
• InChIKey: KEZXKEKLVZWIFV-JBSHTQDPSA-O
• XLogP: -0.88
• TPSA: 280.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.09
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (CID 154592512) is 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(CCCC[N+]2(C)CCOCC2)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CC(OCc3c[nH]c4ccccc34)CN2C1=O.

What is the InChIKey of 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The InChIKey is KEZXKEKLVZWIFV-JBSHTQDPSA-O. The full InChI is InChI=1S/C40H57N9O11S2/c1-24-40(58)48-21-26(60-22-25-19-42-28-8-4-3-7-27(25)28)17-32(48)39(57)47-31(36(41)54)23-62-61-16-10-33(50)45-29(9-5-6-11-49(2)12-14-59-15-13-49)37(55)43-20-34(51)46-30(18-35(52)53)38(56)44-24/h3-4,7-8,19,24,26,29-32,42H,5-6,9-18,20-23H2,1-2H3,(H7-,41,43,44,45,46,47,50,51,52,53,54,55,56,57)/p+1/t24-,26?,29?,30-,31-,32-/m0/s1.

What are the key properties of 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid has a molecular weight of 905.09 g/mol, XLogP of -0.88, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,20R,23S)-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-12-[4-(4-methylmorpholin-4-ium-4-yl)butyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is sourced from PubChem (CID 154592512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).