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

C26H36ClN5O4 — CID 133067442

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

(4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133067442) has the molecular formula C26H36ClN5O4 and a molecular weight of 518.06 g/mol. Its IUPAC name is (4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-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-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133067442
• Molecular Formula: C26H36ClN5O4
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.25
• IUPAC Name: (4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1
• InChI: InChI=1S/C26H36ClN5O4/c1-16(2)22-15-36-23-9-7-19(27)13-21(23)26(35)28-11-5-6-12-32(14-24(33)29-22)25(34)10-8-20-17(3)30-31-18(20)4/h7,9,13,16,22H,5-6,8,10-12,14-15H2,1-4H3,(H,28,35)(H,29,33)(H,30,31)/t22-/m1/s1
• InChIKey: HVAHTTFMJQJKFV-JOCHJYFZSA-N
• XLogP: 3.18
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-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-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133067442) is (4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-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-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-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-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1.

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

The InChIKey is HVAHTTFMJQJKFV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36ClN5O4/c1-16(2)22-15-36-23-9-7-19(27)13-21(23)26(35)28-11-5-6-12-32(14-24(33)29-22)25(34)10-8-20-17(3)30-31-18(20)4/h7,9,13,16,22H,5-6,8,10-12,14-15H2,1-4H3,(H,28,35)(H,29,33)(H,30,31)/t22-/m1/s1.

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

(4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 518.06 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133067442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).