(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid

C23H21NO4 — CID 11871743

IUPAC(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C23H21NO4/c1-11(2)20(23(27)28)24-21(25)18-16-12-7-3-4-8-13(12)17(19(18)22(24)26)15-10-6-5-9-14(15)16/h3-11,16-20H,1-2H3,(H,27,28)/t16?,17?,18-,19-,20+/m0/s1
InChIKeyAKFSMLYJKZHSPM-RNUBBMKBSA-N
MW375.42 g/mol
LogP2.99
Rot. Bonds3

About (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid

(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid (PubChem CID 11871743) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid
PubChem CID11871743
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C23H21NO4/c1-11(2)20(23(27)28)24-21(25)18-16-12-7-3-4-8-13(12)17(19(18)22(24)26)15-10-6-5-9-14(15)16/h3-11,16-20H,1-2H3,(H,27,28)/t16?,17?,18-,19-,20+/m0/s1
InChIKeyAKFSMLYJKZHSPM-RNUBBMKBSA-N
XLogP2.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid (CID 11871743) is (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid?
The InChIKey is AKFSMLYJKZHSPM-RNUBBMKBSA-N. The full InChI is InChI=1S/C23H21NO4/c1-11(2)20(23(27)28)24-21(25)18-16-12-7-3-4-8-13(12)17(19(18)22(24)26)15-10-6-5-9-14(15)16/h3-11,16-20H,1-2H3,(H,27,28)/t16?,17?,18-,19-,20+/m0/s1.
What are the key properties of (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid?
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid has a molecular weight of 375.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoic acid is sourced from PubChem (CID 11871743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).