2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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

C40H49N11O11S2 — CID 164768967

About 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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 164768967) has the molecular formula C40H49N11O11S2 and a molecular weight of 924.03 g/mol. Its IUPAC name is 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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: 164768967
• Molecular Formula: C40H49N11O11S2
• Molecular Weight: 924.03 g/mol
• Exact Mass: 923.31
• IUPAC Name: 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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: [H]/N=C(\N)c1ccc(NC(=O)C[C@@H]2NC(=O)CCSSCC(C(N)=O)NC(=O)C3CC(OCc4c[nH]c5ccccc45)CN3C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C40H49N11O11S2/c1-20-40(61)51-17-24(62-18-22-15-44-26-5-3-2-4-25(22)26)12-30(51)39(60)50-29(36(43)57)19-64-63-11-10-31(52)48-27(13-32(53)47-23-8-6-21(7-9-23)35(41)42)37(58)45-16-33(54)49-28(14-34(55)56)38(59)46-20/h2-9,15,20,24,27-30,44H,10-14,16-19H2,1H3,(H3,41,42)(H2,43,57)(H,45,58)(H,46,59)(H,47,53)(H,48,52)(H,49,54)(H,50,60)(H,55,56)/t20-,24?,27-,28-,29?,30?/m0/s1
• InChIKey: YVMGDEYDOFWTBY-KBGOFWIKSA-N
• XLogP: -1.21
• TPSA: 350.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.03
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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 164768967) is 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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 [H]/N=C(\N)c1ccc(NC(=O)C[C@@H]2NC(=O)CCSSCC(C(N)=O)NC(=O)C3CC(OCc4c[nH]c5ccccc45)CN3C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC2=O)cc1.

What is the InChIKey of 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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 YVMGDEYDOFWTBY-KBGOFWIKSA-N. The full InChI is InChI=1S/C40H49N11O11S2/c1-20-40(61)51-17-24(62-18-22-15-44-26-5-3-2-4-25(22)26)12-30(51)39(60)50-29(36(43)57)19-64-63-11-10-31(52)48-27(13-32(53)47-23-8-6-21(7-9-23)35(41)42)37(58)45-16-33(54)49-28(14-34(55)56)38(59)46-20/h2-9,15,20,24,27-30,44H,10-14,16-19H2,1H3,(H3,41,42)(H2,43,57)(H,45,58)(H,46,59)(H,47,53)(H,48,52)(H,49,54)(H,50,60)(H,55,56)/t20-,24?,27-,28-,29?,30?/m0/s1.

What are the key properties of 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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 924.03 g/mol, XLogP of -1.21, 10 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S)-12-[2-(4-carbamimidoylanilino)-2-oxoethyl]-20-carbamoyl-25-(1H-indol-3-ylmethoxy)-3-methyl-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 164768967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).