(3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

C25H34N4O5S — CID 23947509

IUPAC(3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESO=C(CS)NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C25H34N4O5S/c30-17-9-7-16(8-10-17)22-18(23(32)27-12-4-2-1-3-11-26-21(31)15-35)14-20-24(33)28-13-5-6-19(28)25(34)29(20)22/h7-10,18-20,22,30,35H,1-6,11-15H2,(H,26,31)(H,27,32)/t18-,19+,20-,22-/m1/s1
InChIKeyYOSDGPBVOFFFRM-XAPVIXHLSA-N
MW502.64 g/mol
LogP1.38
Rot. Bonds10

About (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide

(3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (PubChem CID 23947509) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.

Molecular Properties

Compound Name(3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
PubChem CID23947509
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name(3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
SMILESO=C(CS)NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C25H34N4O5S/c30-17-9-7-16(8-10-17)22-18(23(32)27-12-4-2-1-3-11-26-21(31)15-35)14-20-24(33)28-13-5-6-19(28)25(34)29(20)22/h7-10,18-20,22,30,35H,1-6,11-15H2,(H,26,31)(H,27,32)/t18-,19+,20-,22-/m1/s1
InChIKeyYOSDGPBVOFFFRM-XAPVIXHLSA-N
XLogP1.38
TPSA119.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The IUPAC name of (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide (CID 23947509) is (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide.
What is the SMILES notation for (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The canonical SMILES for (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is O=C(CS)NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
The InChIKey is YOSDGPBVOFFFRM-XAPVIXHLSA-N. The full InChI is InChI=1S/C25H34N4O5S/c30-17-9-7-16(8-10-17)22-18(23(32)27-12-4-2-1-3-11-26-21(31)15-35)14-20-24(33)28-13-5-6-19(28)25(34)29(20)22/h7-10,18-20,22,30,35H,1-6,11-15H2,(H,26,31)(H,27,32)/t18-,19+,20-,22-/m1/s1.
What are the key properties of (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide?
(3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide is sourced from PubChem (CID 23947509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).