(4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate

C37H35ClN4O8S2 — CID 16680357

IUPAC(4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate
SMILESO=C1COc2ccccc2C(=O)NCCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2SCC(OC(=O)CCl)CSc2ccccc2N1
InChIInChI=1S/C37H35ClN4O8S2/c38-19-35(45)50-24-22-51-31-15-7-3-11-27(31)41-33(43)20-48-29-13-5-1-9-25(29)36(46)39-17-18-40-37(47)26-10-2-6-14-30(26)49-21-34(44)42-28-12-4-8-16-32(28)52-23-24/h1-16,24H,17-23H2,(H,39,46)(H,40,47)(H,41,43)(H,42,44)
InChIKeyAHVRYZJRNYGXDB-UHFFFAOYSA-N
MW763.29 g/mol
LogP5.23
Rot. Bonds2

About (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate

(4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate (PubChem CID 16680357) has the molecular formula C37H35ClN4O8S2 and a molecular weight of 763.29 g/mol. Its IUPAC name is (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate.

Molecular Properties

Compound Name(4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate
PubChem CID16680357
Molecular FormulaC37H35ClN4O8S2
Molecular Weight763.29 g/mol
Exact Mass762.16
IUPAC Name(4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate
SMILESO=C1COc2ccccc2C(=O)NCCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2SCC(OC(=O)CCl)CSc2ccccc2N1
InChIInChI=1S/C37H35ClN4O8S2/c38-19-35(45)50-24-22-51-31-15-7-3-11-27(31)41-33(43)20-48-29-13-5-1-9-25(29)36(46)39-17-18-40-37(47)26-10-2-6-14-30(26)49-21-34(44)42-28-12-4-8-16-32(28)52-23-24/h1-16,24H,17-23H2,(H,39,46)(H,40,47)(H,41,43)(H,42,44)
InChIKeyAHVRYZJRNYGXDB-UHFFFAOYSA-N
XLogP5.23
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.29
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate 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

14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone
CID 16680356
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2-phenylphenoxy)acetamide
CID 51153526
4H-1,4-benzoxazin-3-one;naphthalene
CID 165122765
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
3,23-dioxa-11,15-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),4,6,8,17,19,21,25,27-nonaene-10,16-dione
CID 101014780
28-methoxy-26-methyl-3,22-dioxa-11,14-diazatetracyclo[22.3.1.04,9.016,21]octacosa-1(27),4,6,8,16,18,20,24(28),25-nonaene-10,15-dione
CID 102074227
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 23826669

Frequently Asked Questions

What is the IUPAC name of (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate?
The IUPAC name of (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate (CID 16680357) is (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate.
What is the SMILES notation for (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate?
The canonical SMILES for (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate is O=C1COc2ccccc2C(=O)NCCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2SCC(OC(=O)CCl)CSc2ccccc2N1.
What is the InChIKey of (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate?
The InChIKey is AHVRYZJRNYGXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O8S2/c38-19-35(45)50-24-22-51-31-15-7-3-11-27(31)41-33(43)20-48-29-13-5-1-9-25(29)36(46)39-17-18-40-37(47)26-10-2-6-14-30(26)49-21-34(44)42-28-12-4-8-16-32(28)52-23-24/h1-16,24H,17-23H2,(H,39,46)(H,40,47)(H,41,43)(H,42,44).
What are the key properties of (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate?
(4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate has a molecular weight of 763.29 g/mol, XLogP of 5.23, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,24,33,38-tetraoxo-2,26-dioxa-12,16-dithia-5,23,34,37-tetrazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,39,41-dodecaen-14-yl) 2-chloroacetate is sourced from PubChem (CID 16680357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).