cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate

C25H33FN4O4S — CID 67348835

IUPACcyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NCCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1F)C(=O)OC1CCCC1
InChIInChI=1S/C25H33FN4O4S/c1-14(2)11-20(24(32)34-17-5-3-4-6-17)29-10-9-15-12-16(7-8-19(15)26)21-13-18(22(27)31)23(35-21)30-25(28)33/h7-8,12-14,17,20,29H,3-6,9-11H2,1-2H3,(H2,27,31)(H3,28,30,33)/t20-/m1/s1
InChIKeyPZJMTJUAIFZQJS-HXUWFJFHSA-N
MW504.63 g/mol
LogP4.18
Rot. Bonds11

About cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate

cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate (PubChem CID 67348835) has the molecular formula C25H33FN4O4S and a molecular weight of 504.63 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate
PubChem CID67348835
Molecular FormulaC25H33FN4O4S
Molecular Weight504.63 g/mol
Exact Mass504.22
IUPAC Namecyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NCCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1F)C(=O)OC1CCCC1
InChIInChI=1S/C25H33FN4O4S/c1-14(2)11-20(24(32)34-17-5-3-4-6-17)29-10-9-15-12-16(7-8-19(15)26)21-13-18(22(27)31)23(35-21)30-25(28)33/h7-8,12-14,17,20,29H,3-6,9-11H2,1-2H3,(H2,27,31)(H3,28,30,33)/t20-/m1/s1
InChIKeyPZJMTJUAIFZQJS-HXUWFJFHSA-N
XLogP4.18
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate (CID 67348835) is cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate is CC(C)C[C@@H](NCCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1F)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate?
The InChIKey is PZJMTJUAIFZQJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33FN4O4S/c1-14(2)11-20(24(32)34-17-5-3-4-6-17)29-10-9-15-12-16(7-8-19(15)26)21-13-18(22(27)31)23(35-21)30-25(28)33/h7-8,12-14,17,20,29H,3-6,9-11H2,1-2H3,(H2,27,31)(H3,28,30,33)/t20-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate?
cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate has a molecular weight of 504.63 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoate is sourced from PubChem (CID 67348835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).