(1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C21H21N3O5S2 — CID 124774312

IUPAC(1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@H]5C(=O)N(N)C(=O)[C@H]45)[C@@H]23)ccc1O
InChIInChI=1S/C21H21N3O5S2/c1-2-29-11-5-7(3-4-10(11)25)12-13-8-6-9(15-14(8)19(26)24(22)20(15)27)16(13)30-18-17(12)31-21(28)23-18/h3-5,8-9,12-16,25H,2,6,22H2,1H3,(H,23,28)/t8-,9+,12-,13+,14-,15-,16-/m1/s1
InChIKeyZBGVOWQPHBZBJO-UUFNNYJGSA-N
MW459.55 g/mol
LogP1.89
Rot. Bonds3

About (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 124774312) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID124774312
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name(1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@H]5C(=O)N(N)C(=O)[C@H]45)[C@@H]23)ccc1O
InChIInChI=1S/C21H21N3O5S2/c1-2-29-11-5-7(3-4-10(11)25)12-13-8-6-9(15-14(8)19(26)24(22)20(15)27)16(13)30-18-17(12)31-21(28)23-18/h3-5,8-9,12-16,25H,2,6,22H2,1H3,(H,23,28)/t8-,9+,12-,13+,14-,15-,16-/m1/s1
InChIKeyZBGVOWQPHBZBJO-UUFNNYJGSA-N
XLogP1.89
TPSA125.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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

Launch Full Analysis

Related Compounds

(10S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43842165
2-[(1R,2R,9S,10R,11R,12R,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 98151977
2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124719729
ethyl 2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18861689
(1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124837276
3-[(1R,2S,9S,10R,11R,12R,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98151968
4-[(10S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 43842144
4-[(1S,2R,9S,10S,11S,12S,16R)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124764447
6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 19252065
ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
CID 18851946
2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18851942
(1R,2S,9R,10R,11S)-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 99642373

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 124774312) is (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@H]5C(=O)N(N)C(=O)[C@H]45)[C@@H]23)ccc1O.
What is the InChIKey of (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is ZBGVOWQPHBZBJO-UUFNNYJGSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-2-29-11-5-7(3-4-10(11)25)12-13-8-6-9(15-14(8)19(26)24(22)20(15)27)16(13)30-18-17(12)31-21(28)23-18/h3-5,8-9,12-16,25H,2,6,22H2,1H3,(H,23,28)/t8-,9+,12-,13+,14-,15-,16-/m1/s1.
What are the key properties of (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 459.55 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 124774312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).