cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate

C22H27N3O3S — CID 143881387

IUPACcyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate
SMILESCNc1sc(-c2cccc(/C=C/CC(N)C(=O)OC3CCCC3)c2)cc1C(N)=O
InChIInChI=1S/C22H27N3O3S/c1-25-21-17(20(24)26)13-19(29-21)15-8-4-6-14(12-15)7-5-11-18(23)22(27)28-16-9-2-3-10-16/h4-8,12-13,16,18,25H,2-3,9-11,23H2,1H3,(H2,24,26)/b7-5+
InChIKeyPCTRBPUZNBRYLV-FNORWQNLSA-N
MW413.54 g/mol
LogP3.77
Rot. Bonds8

About cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate

cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate (PubChem CID 143881387) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate.

Molecular Properties

Compound Namecyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate
PubChem CID143881387
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Namecyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate
SMILESCNc1sc(-c2cccc(/C=C/CC(N)C(=O)OC3CCCC3)c2)cc1C(N)=O
InChIInChI=1S/C22H27N3O3S/c1-25-21-17(20(24)26)13-19(29-21)15-8-4-6-14(12-15)7-5-11-18(23)22(27)28-16-9-2-3-10-16/h4-8,12-13,16,18,25H,2-3,9-11,23H2,1H3,(H2,24,26)/b7-5+
InChIKeyPCTRBPUZNBRYLV-FNORWQNLSA-N
XLogP3.77
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate?
The IUPAC name of cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate (CID 143881387) is cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate.
What is the SMILES notation for cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate?
The canonical SMILES for cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate is CNc1sc(-c2cccc(/C=C/CC(N)C(=O)OC3CCCC3)c2)cc1C(N)=O.
What is the InChIKey of cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate?
The InChIKey is PCTRBPUZNBRYLV-FNORWQNLSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-25-21-17(20(24)26)13-19(29-21)15-8-4-6-14(12-15)7-5-11-18(23)22(27)28-16-9-2-3-10-16/h4-8,12-13,16,18,25H,2-3,9-11,23H2,1H3,(H2,24,26)/b7-5+.
What are the key properties of cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate?
cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate has a molecular weight of 413.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate is sourced from PubChem (CID 143881387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).