cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate

C28H40N4O5S — CID 67346031

IUPACcyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NCCCCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C28H40N4O5S/c1-18(2)16-23(27(34)37-21-8-4-5-9-21)31-14-6-3-7-15-36-20-12-10-19(11-13-20)24-17-22(25(29)33)26(38-24)32-28(30)35/h10-13,17-18,21,23,31H,3-9,14-16H2,1-2H3,(H2,29,33)(H3,30,32,35)/t23-/m1/s1
InChIKeyZXRHZJQYOHAGQC-HSZRJFAPSA-N
MW544.72 g/mol
LogP5.04
Rot. Bonds15

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

cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate (PubChem CID 67346031) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate
PubChem CID67346031
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC Namecyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NCCCCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C28H40N4O5S/c1-18(2)16-23(27(34)37-21-8-4-5-9-21)31-14-6-3-7-15-36-20-12-10-19(11-13-20)24-17-22(25(29)33)26(38-24)32-28(30)35/h10-13,17-18,21,23,31H,3-9,14-16H2,1-2H3,(H2,29,33)(H3,30,32,35)/t23-/m1/s1
InChIKeyZXRHZJQYOHAGQC-HSZRJFAPSA-N
XLogP5.04
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.04
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-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate (CID 67346031) is cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate is CC(C)C[C@@H](NCCCCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate?
The InChIKey is ZXRHZJQYOHAGQC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-18(2)16-23(27(34)37-21-8-4-5-9-21)31-14-6-3-7-15-36-20-12-10-19(11-13-20)24-17-22(25(29)33)26(38-24)32-28(30)35/h10-13,17-18,21,23,31H,3-9,14-16H2,1-2H3,(H2,29,33)(H3,30,32,35)/t23-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate?
cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate has a molecular weight of 544.72 g/mol, XLogP of 5.04, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate is sourced from PubChem (CID 67346031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).