2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid

C46H30N2O6S3 — CID 11228150

IUPAC2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4cccs4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N2O6S3/c49-41(50)25-53-30-12-8-28(9-13-30)44-33-17-16-32(47-33)43(27-5-2-1-3-6-27)37-22-23-40(57-37)46(36-7-4-24-55-36)35-19-18-34(48-35)45(39-21-20-38(44)56-39)29-10-14-31(15-11-29)54-26-42(51)52/h1-24H,25-26H2,(H,49,50)(H,51,52)/b43-32-,43-37-,44-33-,44-38-,45-34-,45-39-,46-35-,46-40+
InChIKeyVYCICFNXKRXLGZ-OARNWMSTSA-N
MW802.96 g/mol
LogP11.78
Rot. Bonds10

About 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid

2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid (PubChem CID 11228150) has the molecular formula C46H30N2O6S3 and a molecular weight of 802.96 g/mol. Its IUPAC name is 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
PubChem CID11228150
Molecular FormulaC46H30N2O6S3
Molecular Weight802.96 g/mol
Exact Mass802.13
IUPAC Name2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4cccs4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N2O6S3/c49-41(50)25-53-30-12-8-28(9-13-30)44-33-17-16-32(47-33)43(27-5-2-1-3-6-27)37-22-23-40(57-37)46(36-7-4-24-55-36)35-19-18-34(48-35)45(39-21-20-38(44)56-39)29-10-14-31(15-11-29)54-26-42(51)52/h1-24H,25-26H2,(H,49,50)(H,51,52)/b43-32-,43-37-,44-33-,44-38-,45-34-,45-39-,46-35-,46-40+
InChIKeyVYCICFNXKRXLGZ-OARNWMSTSA-N
XLogP11.78
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid with MolForge

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Related Compounds

CID 11061577
CID 11061577
CID 9897200
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CID 11007380
CID 11007380
CID 44450545
CID 44450545
CID 71508568
CID 71508568
CID 44450685
CID 44450685
CID 71508570
CID 71508570
CID 10974979
CID 10974979
CID 44450523
CID 44450523
CID 136036680
CID 136036680
CID 11115584
CID 11115584
CID 16150630
CID 16150630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid (CID 11228150) is 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4cccs4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The InChIKey is VYCICFNXKRXLGZ-OARNWMSTSA-N. The full InChI is InChI=1S/C46H30N2O6S3/c49-41(50)25-53-30-12-8-28(9-13-30)44-33-17-16-32(47-33)43(27-5-2-1-3-6-27)37-22-23-40(57-37)46(36-7-4-24-55-36)35-19-18-34(48-35)45(39-21-20-38(44)56-39)29-10-14-31(15-11-29)54-26-42(51)52/h1-24H,25-26H2,(H,49,50)(H,51,52)/b43-32-,43-37-,44-33-,44-38-,45-34-,45-39-,46-35-,46-40+.
What are the key properties of 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid has a molecular weight of 802.96 g/mol, XLogP of 11.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[17-[4-(carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 11228150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).