2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid

C25H27N3O5S — CID 7135494

IUPAC2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)CCCC1
InChIInChI=1S/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/t20-/m1/s1
InChIKeyZYKWNGZJAIBJFN-HXUWFJFHSA-N
MW481.57 g/mol
LogP3.45
Rot. Bonds5

About 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 7135494) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID7135494
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)CCCC1
InChIInChI=1S/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/t20-/m1/s1
InChIKeyZYKWNGZJAIBJFN-HXUWFJFHSA-N
XLogP3.45
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 7135494) is 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)CCCC1.
What is the InChIKey of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is ZYKWNGZJAIBJFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/t20-/m1/s1.
What are the key properties of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 7135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).