6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid

C48H48N8O7S2 — CID 134526236

IUPAC6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccc(CC3CCN(C(=O)c4ccc5c(c4)NC(=O)c4csc(n4)-c4ccnc(c4)NCCCCCO5)C3)c(c1)NCCCCCO2
InChIInChI=1S/C48H48N8O7S2/c57-43-39-28-65-46(55-39)32-13-17-51-42(25-32)50-16-4-2-6-20-62-40-11-9-33(23-36(40)52-43)47(59)56-18-14-29(26-56)21-30-7-8-31-22-35(30)49-15-3-1-5-19-63-41-12-10-34(48(60)61)24-37(41)53-44(58)38-27-64-45(31)54-38/h7-13,17,22-25,27-29,49H,1-6,14-16,18-21,26H2,(H,50,51)(H,52,57)(H,53,58)(H,60,61)
InChIKeyMOAQJCDNXCRWSF-UHFFFAOYSA-N
MW913.09 g/mol
LogP9.19
Rot. Bonds4

About 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid

6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid (PubChem CID 134526236) has the molecular formula C48H48N8O7S2 and a molecular weight of 913.09 g/mol. Its IUPAC name is 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid.

Molecular Properties

Compound Name6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid
PubChem CID134526236
Molecular FormulaC48H48N8O7S2
Molecular Weight913.09 g/mol
Exact Mass912.31
IUPAC Name6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccc(CC3CCN(C(=O)c4ccc5c(c4)NC(=O)c4csc(n4)-c4ccnc(c4)NCCCCCO5)C3)c(c1)NCCCCCO2
InChIInChI=1S/C48H48N8O7S2/c57-43-39-28-65-46(55-39)32-13-17-51-42(25-32)50-16-4-2-6-20-62-40-11-9-33(23-36(40)52-43)47(59)56-18-14-29(26-56)21-30-7-8-31-22-35(30)49-15-3-1-5-19-63-41-12-10-34(48(60)61)24-37(41)53-44(58)38-27-64-45(31)54-38/h7-13,17,22-25,27-29,49H,1-6,14-16,18-21,26H2,(H,50,51)(H,52,57)(H,53,58)(H,60,61)
InChIKeyMOAQJCDNXCRWSF-UHFFFAOYSA-N
XLogP9.19
TPSA197.00 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.09
LogP ≤ 59.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid?
The IUPAC name of 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid (CID 134526236) is 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid.
What is the SMILES notation for 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid?
The canonical SMILES for 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccc(CC3CCN(C(=O)c4ccc5c(c4)NC(=O)c4csc(n4)-c4ccnc(c4)NCCCCCO5)C3)c(c1)NCCCCCO2.
What is the InChIKey of 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid?
The InChIKey is MOAQJCDNXCRWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N8O7S2/c57-43-39-28-65-46(55-39)32-13-17-51-42(25-32)50-16-4-2-6-20-62-40-11-9-33(23-36(40)52-43)47(59)56-18-14-29(26-56)21-30-7-8-31-22-35(30)49-15-3-1-5-19-63-41-12-10-34(48(60)61)24-37(41)53-44(58)38-27-64-45(31)54-38/h7-13,17,22-25,27-29,49H,1-6,14-16,18-21,26H2,(H,50,51)(H,52,57)(H,53,58)(H,60,61).
What are the key properties of 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid?
6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid has a molecular weight of 913.09 g/mol, XLogP of 9.19, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-22-[[1-(6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carbonyl)pyrrolidin-3-yl]methyl]-14-oxa-3-thia-7,20,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxylic acid is sourced from PubChem (CID 134526236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).