cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate

C22H28N4O5S — CID 67415740

IUPACcyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate
SMILESNC(=O)Nc1sc(-c2ccc(OCCC[C@@H](N)C(=O)OC3CCCC3)cc2)cc1C(N)=O
InChIInChI=1S/C22H28N4O5S/c23-17(21(28)31-15-4-1-2-5-15)6-3-11-30-14-9-7-13(8-10-14)18-12-16(19(24)27)20(32-18)26-22(25)29/h7-10,12,15,17H,1-6,11,23H2,(H2,24,27)(H3,25,26,29)/t17-/m1/s1
InChIKeyVVTWQCJEIMSYLX-QGZVFWFLSA-N
MW460.56 g/mol
LogP2.98
Rot. Bonds10

About cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate

cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate (PubChem CID 67415740) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate
PubChem CID67415740
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Namecyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate
SMILESNC(=O)Nc1sc(-c2ccc(OCCC[C@@H](N)C(=O)OC3CCCC3)cc2)cc1C(N)=O
InChIInChI=1S/C22H28N4O5S/c23-17(21(28)31-15-4-1-2-5-15)6-3-11-30-14-9-7-13(8-10-14)18-12-16(19(24)27)20(32-18)26-22(25)29/h7-10,12,15,17H,1-6,11,23H2,(H2,24,27)(H3,25,26,29)/t17-/m1/s1
InChIKeyVVTWQCJEIMSYLX-QGZVFWFLSA-N
XLogP2.98
TPSA159.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate?
The IUPAC name of cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate (CID 67415740) is cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate.
What is the SMILES notation for cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate?
The canonical SMILES for cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate is NC(=O)Nc1sc(-c2ccc(OCCC[C@@H](N)C(=O)OC3CCCC3)cc2)cc1C(N)=O.
What is the InChIKey of cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate?
The InChIKey is VVTWQCJEIMSYLX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O5S/c23-17(21(28)31-15-4-1-2-5-15)6-3-11-30-14-9-7-13(8-10-14)18-12-16(19(24)27)20(32-18)26-22(25)29/h7-10,12,15,17H,1-6,11,23H2,(H2,24,27)(H3,25,26,29)/t17-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate?
cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate has a molecular weight of 460.56 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate is sourced from PubChem (CID 67415740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).