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

C26H36ClN5O4 — CID 133066461

IUPAC(4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccnn2C)CC(=O)N1
InChIInChI=1S/C26H36ClN5O4/c1-18(2)14-20-17-36-23-8-6-19(27)15-22(23)26(35)28-11-4-5-13-32(16-24(33)30-20)25(34)9-7-21-10-12-29-31(21)3/h6,8,10,12,15,18,20H,4-5,7,9,11,13-14,16-17H2,1-3H3,(H,28,35)(H,30,33)/t20-/m0/s1
InChIKeyZKHCOCRWMHVGOV-FQEVSTJZSA-N
MW518.06 g/mol
LogP2.97
Rot. Bonds5

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

(4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066461) has the molecular formula C26H36ClN5O4 and a molecular weight of 518.06 g/mol. Its IUPAC name is (4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-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)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133066461
Molecular FormulaC26H36ClN5O4
Molecular Weight518.06 g/mol
Exact Mass517.25
IUPAC Name(4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccnn2C)CC(=O)N1
InChIInChI=1S/C26H36ClN5O4/c1-18(2)14-20-17-36-23-8-6-19(27)15-22(23)26(35)28-11-4-5-13-32(16-24(33)30-20)25(34)9-7-21-10-12-29-31(21)3/h6,8,10,12,15,18,20H,4-5,7,9,11,13-14,16-17H2,1-3H3,(H,28,35)(H,30,33)/t20-/m0/s1
InChIKeyZKHCOCRWMHVGOV-FQEVSTJZSA-N
XLogP2.97
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-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)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-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)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066461) is (4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-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)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-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)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-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)CCc2ccnn2C)CC(=O)N1.
What is the InChIKey of (4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is ZKHCOCRWMHVGOV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36ClN5O4/c1-18(2)14-20-17-36-23-8-6-19(27)15-22(23)26(35)28-11-4-5-13-32(16-24(33)30-20)25(34)9-7-21-10-12-29-31(21)3/h6,8,10,12,15,18,20H,4-5,7,9,11,13-14,16-17H2,1-3H3,(H,28,35)(H,30,33)/t20-/m0/s1.
What are the key properties of (4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-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 518.06 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-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 133066461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).