(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid

C19H29N5O6 — CID 68589623

IUPAC(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid
SMILESCC(C)[C@@H]1NC(=O)OCCCCCn2cc(nn2)CO[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C19H29N5O6/c1-12(2)16-17(25)24-10-14(8-15(24)18(26)27)30-11-13-9-23(22-21-13)6-4-3-5-7-29-19(28)20-16/h9,12,14-16H,3-8,10-11H2,1-2H3,(H,20,28)(H,26,27)/t14-,15+,16+/m1/s1
InChIKeyCHAWSNAOGAZEPH-PMPSAXMXSA-N
MW423.47 g/mol
LogP0.78
Rot. Bonds2

About (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid

(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid (PubChem CID 68589623) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid.

Molecular Properties

Compound Name(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid
PubChem CID68589623
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC Name(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid
SMILESCC(C)[C@@H]1NC(=O)OCCCCCn2cc(nn2)CO[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C19H29N5O6/c1-12(2)16-17(25)24-10-14(8-15(24)18(26)27)30-11-13-9-23(22-21-13)6-4-3-5-7-29-19(28)20-16/h9,12,14-16H,3-8,10-11H2,1-2H3,(H,20,28)(H,26,27)/t14-,15+,16+/m1/s1
InChIKeyCHAWSNAOGAZEPH-PMPSAXMXSA-N
XLogP0.78
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid?
The IUPAC name of (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid (CID 68589623) is (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid.
What is the SMILES notation for (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid?
The canonical SMILES for (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid is CC(C)[C@@H]1NC(=O)OCCCCCn2cc(nn2)CO[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.
What is the InChIKey of (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid?
The InChIKey is CHAWSNAOGAZEPH-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-12(2)16-17(25)24-10-14(8-15(24)18(26)27)30-11-13-9-23(22-21-13)6-4-3-5-7-29-19(28)20-16/h9,12,14-16H,3-8,10-11H2,1-2H3,(H,20,28)(H,26,27)/t14-,15+,16+/m1/s1.
What are the key properties of (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid?
(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid is sourced from PubChem (CID 68589623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).