22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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

C48H49N9O7S2 — CID 134526270

IUPAC22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1c1ccc2cc1NCCCCCOc1ccc(C(=O)O)cc1NC(=O)c1csc-2n1
InChIInChI=1S/C48H49N9O7S2/c1-56-18-19-57(47(60)31-9-12-40-35(23-31)52-43(58)38-28-66-46(55-38)30-14-17-51-42(25-30)50-16-5-3-7-21-63-40)26-39(56)33-11-8-29-22-34(33)49-15-4-2-6-20-64-41-13-10-32(48(61)62)24-36(41)53-44(59)37-27-65-45(29)54-37/h8-14,17,22-25,27-28,39,49H,2-7,15-16,18-21,26H2,1H3,(H,50,51)(H,52,58)(H,53,59)(H,61,62)
InChIKeyGDUGJJZFXYDQJL-UHFFFAOYSA-N
MW928.11 g/mol
LogP8.61
Rot. Bonds3

About 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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

22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 134526270) has the molecular formula C48H49N9O7S2 and a molecular weight of 928.11 g/mol. Its IUPAC name is 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 Name22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 CID134526270
Molecular FormulaC48H49N9O7S2
Molecular Weight928.11 g/mol
Exact Mass927.32
IUPAC Name22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1c1ccc2cc1NCCCCCOc1ccc(C(=O)O)cc1NC(=O)c1csc-2n1
InChIInChI=1S/C48H49N9O7S2/c1-56-18-19-57(47(60)31-9-12-40-35(23-31)52-43(58)38-28-66-46(55-38)30-14-17-51-42(25-30)50-16-5-3-7-21-63-40)26-39(56)33-11-8-29-22-34(33)49-15-4-2-6-20-64-41-13-10-32(48(61)62)24-36(41)53-44(59)37-27-65-45(29)54-37/h8-14,17,22-25,27-28,39,49H,2-7,15-16,18-21,26H2,1H3,(H,50,51)(H,52,58)(H,53,59)(H,61,62)
InChIKeyGDUGJJZFXYDQJL-UHFFFAOYSA-N
XLogP8.61
TPSA200.24 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.11
LogP ≤ 58.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 134526270) is 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 CN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1c1ccc2cc1NCCCCCOc1ccc(C(=O)O)cc1NC(=O)c1csc-2n1.
What is the InChIKey of 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 GDUGJJZFXYDQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N9O7S2/c1-56-18-19-57(47(60)31-9-12-40-35(23-31)52-43(58)38-28-66-46(55-38)30-14-17-51-42(25-30)50-16-5-3-7-21-63-40)26-39(56)33-11-8-29-22-34(33)49-15-4-2-6-20-64-41-13-10-32(48(61)62)24-36(41)53-44(59)37-27-65-45(29)54-37/h8-14,17,22-25,27-28,39,49H,2-7,15-16,18-21,26H2,1H3,(H,50,51)(H,52,58)(H,53,59)(H,61,62).
What are the key properties of 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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?
22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 928.11 g/mol, XLogP of 8.61, 3 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[1-methyl-4-(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)piperazin-2-yl]-6-oxo-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 134526270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).