(2S)-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 166177971

About (2S)-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

(2S)-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 166177971) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-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: (2S)-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: 166177971
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: (2S)-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
• SMILES: C[C@H](C(=O)O)[C@@H]1c2ccc(nc2)OCC/C=C/Cc2ccc(cc2)C(=O)N2CCc3ccc1cc3C2
• InChI: 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-/m0/s1
• InChIKey: GJLAVSDHBUDAFE-BMAGSDMKSA-N
• XLogP: 5.01
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 166177971) is (2S)-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 (2S)-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 (2S)-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 (2S)-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-BMAGSDMKSA-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-/m0/s1.

What are the key properties of (2S)-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?

(2S)-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 (2S)-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 166177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).