(4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C30H35ClN4O5 — CID 133069370

About (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133069370) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133069370
• Molecular Formula: C30H35ClN4O5
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.23
• IUPAC Name: (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: Cc1noc(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1
• InChI: InChI=1S/C30H35ClN4O5/c1-20-25(21(2)40-34-20)11-13-29(37)35-15-7-6-14-32-30(38)26-17-23(31)10-12-27(26)39-19-24(33-28(36)18-35)16-22-8-4-3-5-9-22/h3-5,8-10,12,17,24H,6-7,11,13-16,18-19H2,1-2H3,(H,32,38)(H,33,36)/t24-/m0/s1
• InChIKey: NQFBCLKMLASWBN-DEOSSOPVSA-N
• XLogP: 4.04
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133069370) is (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-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)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is Cc1noc(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1.

What is the InChIKey of (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is NQFBCLKMLASWBN-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35ClN4O5/c1-20-25(21(2)40-34-20)11-13-29(37)35-15-7-6-14-32-30(38)26-17-23(31)10-12-27(26)39-19-24(33-28(36)18-35)16-22-8-4-3-5-9-22/h3-5,8-10,12,17,24H,6-7,11,13-16,18-19H2,1-2H3,(H,32,38)(H,33,36)/t24-/m0/s1.

What are the key properties of (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 567.09 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133069370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).