(1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

C25H36N4O2 — CID 11524678

IUPAC(1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4n5ccnc5C=C[C@]4(C)[C@H]3CC[C@]12C)C(N)=O
InChIInChI=1S/C25H36N4O2/c1-4-19(22(26)30)28-23(31)18-7-6-16-15-5-8-20-25(3,17(15)9-11-24(16,18)2)12-10-21-27-13-14-29(20)21/h10,12-20H,4-9,11H2,1-3H3,(H2,26,30)(H,28,31)/t15-,16-,17-,18+,19-,20?,24-,25+/m0/s1
InChIKeyBQJJEOCMTAVFPW-RKJNNUDCSA-N
MW424.59 g/mol
LogP3.69
Rot. Bonds4

About (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

(1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (PubChem CID 11524678) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound Name(1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
PubChem CID11524678
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4n5ccnc5C=C[C@]4(C)[C@H]3CC[C@]12C)C(N)=O
InChIInChI=1S/C25H36N4O2/c1-4-19(22(26)30)28-23(31)18-7-6-16-15-5-8-20-25(3,17(15)9-11-24(16,18)2)12-10-21-27-13-14-29(20)21/h10,12-20H,4-9,11H2,1-3H3,(H2,26,30)(H,28,31)/t15-,16-,17-,18+,19-,20?,24-,25+/m0/s1
InChIKeyBQJJEOCMTAVFPW-RKJNNUDCSA-N
XLogP3.69
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The IUPAC name of (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (CID 11524678) is (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is CC[C@H](NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4n5ccnc5C=C[C@]4(C)[C@H]3CC[C@]12C)C(N)=O.
What is the InChIKey of (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The InChIKey is BQJJEOCMTAVFPW-RKJNNUDCSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-4-19(22(26)30)28-23(31)18-7-6-16-15-5-8-20-25(3,17(15)9-11-24(16,18)2)12-10-21-27-13-14-29(20)21/h10,12-20H,4-9,11H2,1-3H3,(H2,26,30)(H,28,31)/t15-,16-,17-,18+,19-,20?,24-,25+/m0/s1.
What are the key properties of (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
(1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 11524678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).