(1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide

C31H32N6O6S4 — CID 138563439

IUPAC(1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide
SMILESCN(CCO)C(=O)[C@@]12C[C@]3([C@]45C[C@@]67SSC(CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc4N[C@@H]3N1C(=O)CSS2
InChIInChI=1S/C31H32N6O6S4/c1-34(11-12-38)24(41)29-14-27(17-7-3-5-9-19(17)32-22(27)36(29)21(40)13-44-45-29)28-15-30-25(42)35(2)31(16-39,47-46-30)26(43)37(30)23(28)33-20-10-6-4-8-18(20)28/h3-10,22-23,32-33,38-39H,11-16H2,1-2H3/t22-,23-,27+,28+,29+,30+,31?/m1/s1
InChIKeyBPXCZQZOKWPJJU-MEIPBHSHSA-N
MW712.90 g/mol
LogP1.62
Rot. Bonds5

About (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide

(1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide (PubChem CID 138563439) has the molecular formula C31H32N6O6S4 and a molecular weight of 712.90 g/mol. Its IUPAC name is (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide.

Molecular Properties

Compound Name(1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide
PubChem CID138563439
Molecular FormulaC31H32N6O6S4
Molecular Weight712.90 g/mol
Exact Mass712.13
IUPAC Name(1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide
SMILESCN(CCO)C(=O)[C@@]12C[C@]3([C@]45C[C@@]67SSC(CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc4N[C@@H]3N1C(=O)CSS2
InChIInChI=1S/C31H32N6O6S4/c1-34(11-12-38)24(41)29-14-27(17-7-3-5-9-19(17)32-22(27)36(29)21(40)13-44-45-29)28-15-30-25(42)35(2)31(16-39,47-46-30)26(43)37(30)23(28)33-20-10-6-4-8-18(20)28/h3-10,22-23,32-33,38-39H,11-16H2,1-2H3/t22-,23-,27+,28+,29+,30+,31?/m1/s1
InChIKeyBPXCZQZOKWPJJU-MEIPBHSHSA-N
XLogP1.62
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide?
The IUPAC name of (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide (CID 138563439) is (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide.
What is the SMILES notation for (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide?
The canonical SMILES for (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide is CN(CCO)C(=O)[C@@]12C[C@]3([C@]45C[C@@]67SSC(CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc4N[C@@H]3N1C(=O)CSS2.
What is the InChIKey of (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide?
The InChIKey is BPXCZQZOKWPJJU-MEIPBHSHSA-N. The full InChI is InChI=1S/C31H32N6O6S4/c1-34(11-12-38)24(41)29-14-27(17-7-3-5-9-19(17)32-22(27)36(29)21(40)13-44-45-29)28-15-30-25(42)35(2)31(16-39,47-46-30)26(43)37(30)23(28)33-20-10-6-4-8-18(20)28/h3-10,22-23,32-33,38-39H,11-16H2,1-2H3/t22-,23-,27+,28+,29+,30+,31?/m1/s1.
What are the key properties of (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide?
(1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide has a molecular weight of 712.90 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9R)-N-(2-hydroxyethyl)-9-[(1S,3R,11R)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-N-methyl-3-oxo-5,6-dithia-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-7-carboxamide is sourced from PubChem (CID 138563439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).