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

C29H34ClN5O4 — CID 133066600

IUPAC(4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1cc(C)n(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)n1
InChIInChI=1S/C29H34ClN5O4/c1-20-14-21(2)35(33-20)18-28(37)34-13-7-6-12-31-29(38)25-16-23(30)10-11-26(25)39-19-24(32-27(36)17-34)15-22-8-4-3-5-9-22/h3-5,8-11,14,16,24H,6-7,12-13,15,17-19H2,1-2H3,(H,31,38)(H,32,36)/t24-/m0/s1
InChIKeyYTOHLXIDCAMVOD-DEOSSOPVSA-N
MW552.08 g/mol
LogP3.31
Rot. Bonds4

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

(4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066600) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is (4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-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-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133066600
Molecular FormulaC29H34ClN5O4
Molecular Weight552.08 g/mol
Exact Mass551.23
IUPAC Name(4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1cc(C)n(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)n1
InChIInChI=1S/C29H34ClN5O4/c1-20-14-21(2)35(33-20)18-28(37)34-13-7-6-12-31-29(38)25-16-23(30)10-11-26(25)39-19-24(32-27(36)17-34)15-22-8-4-3-5-9-22/h3-5,8-11,14,16,24H,6-7,12-13,15,17-19H2,1-2H3,(H,31,38)(H,32,36)/t24-/m0/s1
InChIKeyYTOHLXIDCAMVOD-DEOSSOPVSA-N
XLogP3.31
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-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-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066600) is (4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-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-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-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-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is Cc1cc(C)n(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)n1.
What is the InChIKey of (4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is YTOHLXIDCAMVOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-20-14-21(2)35(33-20)18-28(37)34-13-7-6-12-31-29(38)25-16-23(30)10-11-26(25)39-19-24(32-27(36)17-34)15-22-8-4-3-5-9-22/h3-5,8-11,14,16,24H,6-7,12-13,15,17-19H2,1-2H3,(H,31,38)(H,32,36)/t24-/m0/s1.
What are the key properties of (4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 552.08 g/mol, XLogP of 3.31, 4 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-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133066600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).