(4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C28H31Cl2N3O5 — CID 133070390

About (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133070390) has the molecular formula C28H31Cl2N3O5 and a molecular weight of 560.48 g/mol. Its IUPAC name is (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133070390
• Molecular Formula: C28H31Cl2N3O5
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.16
• IUPAC Name: (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc3cc(Cl)ccc3o2)CC(=O)N1
• InChI: InChI=1S/C28H31Cl2N3O5/c1-17(2)11-21-16-37-24-8-6-20(30)14-22(24)27(35)31-9-3-4-10-33(15-26(34)32-21)28(36)25-13-18-12-19(29)5-7-23(18)38-25/h5-8,12-14,17,21H,3-4,9-11,15-16H2,1-2H3,(H,31,35)(H,32,34)/t21-/m0/s1
• InChIKey: OSBYVCFNAORLOD-NRFANRHFSA-N
• XLogP: 5.32
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133070390) is (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc3cc(Cl)ccc3o2)CC(=O)N1.

What is the InChIKey of (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is OSBYVCFNAORLOD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31Cl2N3O5/c1-17(2)11-21-16-37-24-8-6-20(30)14-22(24)27(35)31-9-3-4-10-33(15-26(34)32-21)28(36)25-13-18-12-19(29)5-7-23(18)38-25/h5-8,12-14,17,21H,3-4,9-11,15-16H2,1-2H3,(H,31,35)(H,32,34)/t21-/m0/s1.

What are the key properties of (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 560.48 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133070390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).