dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate

C46H49N5O11 — CID 16658466

IUPACdimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C46H49N5O11/c1-44(2,3)61-43(58)48-15-17-51-39(54)30-24-19-25(31(30)40(51)55)35-34(24)45(41(56)59-4)32-22-18-23(33(32)46(35,62-45)42(57)60-5)29-28(22)37(52)50(38(29)53)16-14-47-36-20-10-6-8-12-26(20)49-27-13-9-7-11-21(27)36/h6-13,22-25,28-35H,14-19H2,1-5H3,(H,47,49)(H,48,58)/t22-,23+,24+,25-,28-,29+,30+,31-,32-,33+,34+,35-,45-,46+
InChIKeyHAXABZSSNOLRDU-DZOJDUSYSA-N
MW847.92 g/mol
LogP3.16
Rot. Bonds9

About dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate

dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate (PubChem CID 16658466) has the molecular formula C46H49N5O11 and a molecular weight of 847.92 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
PubChem CID16658466
Molecular FormulaC46H49N5O11
Molecular Weight847.92 g/mol
Exact Mass847.34
IUPAC Namedimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C46H49N5O11/c1-44(2,3)61-43(58)48-15-17-51-39(54)30-24-19-25(31(30)40(51)55)35-34(24)45(41(56)59-4)32-22-18-23(33(32)46(35,62-45)42(57)60-5)29-28(22)37(52)50(38(29)53)16-14-47-36-20-10-6-8-12-26(20)49-27-13-9-7-11-21(27)36/h6-13,22-25,28-35H,14-19H2,1-5H3,(H,47,49)(H,48,58)/t22-,23+,24+,25-,28-,29+,30+,31-,32-,33+,34+,35-,45-,46+
InChIKeyHAXABZSSNOLRDU-DZOJDUSYSA-N
XLogP3.16
TPSA199.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.92
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate (CID 16658466) is dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate is COC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@@H]34)[C@H]12.
What is the InChIKey of dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The InChIKey is HAXABZSSNOLRDU-DZOJDUSYSA-N. The full InChI is InChI=1S/C46H49N5O11/c1-44(2,3)61-43(58)48-15-17-51-39(54)30-24-19-25(31(30)40(51)55)35-34(24)45(41(56)59-4)32-22-18-23(33(32)46(35,62-45)42(57)60-5)29-28(22)37(52)50(38(29)53)16-14-47-36-20-10-6-8-12-26(20)49-27-13-9-7-11-21(27)36/h6-13,22-25,28-35H,14-19H2,1-5H3,(H,47,49)(H,48,58)/t22-,23+,24+,25-,28-,29+,30+,31-,32-,33+,34+,35-,45-,46+.
What are the key properties of dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate has a molecular weight of 847.92 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate is sourced from PubChem (CID 16658466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).