22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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

C50H55N9O8S2 — CID 134526260

IUPAC22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccc(CCCN(CCO)CCNC(=O)c3ccc4c(c3)NC(=O)c3csc(n3)-c3ccnc(c3)NCCCCCO4)c(c1)NCCCCCO2
InChIInChI=1S/C50H55N9O8S2/c60-23-22-59(21-19-54-45(61)33-11-13-42-38(26-33)55-46(62)41-31-69-49(58-41)35-15-18-53-44(29-35)52-17-4-2-6-25-66-42)20-7-8-32-9-10-34-27-37(32)51-16-3-1-5-24-67-43-14-12-36(50(64)65)28-39(43)56-47(63)40-30-68-48(34)57-40/h9-15,18,26-31,51,60H,1-8,16-17,19-25H2,(H,52,53)(H,54,61)(H,55,62)(H,56,63)(H,64,65)
InChIKeyJDHCRKWZYGBKPG-UHFFFAOYSA-N
MW974.18 g/mol
LogP8.14
Rot. Bonds11

About 22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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 134526260) has the molecular formula C50H55N9O8S2 and a molecular weight of 974.18 g/mol. Its IUPAC name is 22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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 CID134526260
Molecular FormulaC50H55N9O8S2
Molecular Weight974.18 g/mol
Exact Mass973.36
IUPAC Name22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccc(CCCN(CCO)CCNC(=O)c3ccc4c(c3)NC(=O)c3csc(n3)-c3ccnc(c3)NCCCCCO4)c(c1)NCCCCCO2
InChIInChI=1S/C50H55N9O8S2/c60-23-22-59(21-19-54-45(61)33-11-13-42-38(26-33)55-46(62)41-31-69-49(58-41)35-15-18-53-44(29-35)52-17-4-2-6-25-66-42)20-7-8-32-9-10-34-27-37(32)51-16-3-1-5-24-67-43-14-12-36(50(64)65)28-39(43)56-47(63)40-30-68-48(34)57-40/h9-15,18,26-31,51,60H,1-8,16-17,19-25H2,(H,52,53)(H,54,61)(H,55,62)(H,56,63)(H,64,65)
InChIKeyJDHCRKWZYGBKPG-UHFFFAOYSA-N
XLogP8.14
TPSA229.26 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500974.18
LogP ≤ 58.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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 134526260) is 22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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 O=C(O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccc(CCCN(CCO)CCNC(=O)c3ccc4c(c3)NC(=O)c3csc(n3)-c3ccnc(c3)NCCCCCO4)c(c1)NCCCCCO2.
What is the InChIKey of 22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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 JDHCRKWZYGBKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N9O8S2/c60-23-22-59(21-19-54-45(61)33-11-13-42-38(26-33)55-46(62)41-31-69-49(58-41)35-15-18-53-44(29-35)52-17-4-2-6-25-66-42)20-7-8-32-9-10-34-27-37(32)51-16-3-1-5-24-67-43-14-12-36(50(64)65)28-39(43)56-47(63)40-30-68-48(34)57-40/h9-15,18,26-31,51,60H,1-8,16-17,19-25H2,(H,52,53)(H,54,61)(H,55,62)(H,56,63)(H,64,65).
What are the key properties of 22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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 974.18 g/mol, XLogP of 8.14, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-[2-hydroxyethyl-[2-[(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)amino]ethyl]amino]propyl]-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 134526260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).