(2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid

C30H30N2O4 — CID 166177970

IUPAC(2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@@H]1c2ccc(nc2)OCC/C=C/Cc2ccc(cc2)C(=O)N2CCc3ccc1cc3C2
InChIInChI=1S/C30H30N2O4/c1-20(30(34)35)28-24-11-10-22-14-15-32(19-26(22)17-24)29(33)23-8-6-21(7-9-23)5-3-2-4-16-36-27-13-12-25(28)18-31-27/h2-3,6-13,17-18,20,28H,4-5,14-16,19H2,1H3,(H,34,35)/b3-2+/t20-,28+/m1/s1
InChIKeyGJLAVSDHBUDAFE-IDLWRVDWSA-N
MW482.58 g/mol
LogP5.01
Rot. Bonds2

About (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid

(2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid (PubChem CID 166177970) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid
PubChem CID166177970
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@@H]1c2ccc(nc2)OCC/C=C/Cc2ccc(cc2)C(=O)N2CCc3ccc1cc3C2
InChIInChI=1S/C30H30N2O4/c1-20(30(34)35)28-24-11-10-22-14-15-32(19-26(22)17-24)29(33)23-8-6-21(7-9-23)5-3-2-4-16-36-27-13-12-25(28)18-31-27/h2-3,6-13,17-18,20,28H,4-5,14-16,19H2,1H3,(H,34,35)/b3-2+/t20-,28+/m1/s1
InChIKeyGJLAVSDHBUDAFE-IDLWRVDWSA-N
XLogP5.01
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid?
The IUPAC name of (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid (CID 166177970) is (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid is C[C@@H](C(=O)O)[C@@H]1c2ccc(nc2)OCC/C=C/Cc2ccc(cc2)C(=O)N2CCc3ccc1cc3C2.
What is the InChIKey of (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid?
The InChIKey is GJLAVSDHBUDAFE-IDLWRVDWSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-20(30(34)35)28-24-11-10-22-14-15-32(19-26(22)17-24)29(33)23-8-6-21(7-9-23)5-3-2-4-16-36-27-13-12-25(28)18-31-27/h2-3,6-13,17-18,20,28H,4-5,14-16,19H2,1H3,(H,34,35)/b3-2+/t20-,28+/m1/s1.
What are the key properties of (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid?
(2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid is sourced from PubChem (CID 166177970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).