2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid

C26H40N6O4 — CID 102261610

IUPAC2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CCCN(CCn2nc(C)cc2C)CC(=O)O)cc1
InChIInChI=1S/C26H40N6O4/c1-5-30(6-2)15-13-27-26(36)22-9-11-23(12-10-22)28-24(33)8-7-14-31(19-25(34)35)16-17-32-21(4)18-20(3)29-32/h9-12,18H,5-8,13-17,19H2,1-4H3,(H,27,36)(H,28,33)(H,34,35)
InChIKeySKALUVPTFYPNTH-UHFFFAOYSA-N
MW500.64 g/mol
LogP2.38
Rot. Bonds16

About 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid

2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid (PubChem CID 102261610) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid
PubChem CID102261610
Molecular FormulaC26H40N6O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Name2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CCCN(CCn2nc(C)cc2C)CC(=O)O)cc1
InChIInChI=1S/C26H40N6O4/c1-5-30(6-2)15-13-27-26(36)22-9-11-23(12-10-22)28-24(33)8-7-14-31(19-25(34)35)16-17-32-21(4)18-20(3)29-32/h9-12,18H,5-8,13-17,19H2,1-4H3,(H,27,36)(H,28,33)(H,34,35)
InChIKeySKALUVPTFYPNTH-UHFFFAOYSA-N
XLogP2.38
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid (CID 102261610) is 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid is CCN(CC)CCNC(=O)c1ccc(NC(=O)CCCN(CCn2nc(C)cc2C)CC(=O)O)cc1.
What is the InChIKey of 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid?
The InChIKey is SKALUVPTFYPNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O4/c1-5-30(6-2)15-13-27-26(36)22-9-11-23(12-10-22)28-24(33)8-7-14-31(19-25(34)35)16-17-32-21(4)18-20(3)29-32/h9-12,18H,5-8,13-17,19H2,1-4H3,(H,27,36)(H,28,33)(H,34,35).
What are the key properties of 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid?
2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 2.38, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 102261610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).