cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H34N4O7S — CID 59243611

IUPACcyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C26H34N4O7S/c1-26(2,3)37-25(34)29-19(23(32)36-17-6-4-5-7-17)12-13-35-16-10-8-15(9-11-16)20-14-18(21(27)31)22(38-20)30-24(28)33/h8-11,14,17,19H,4-7,12-13H2,1-3H3,(H2,27,31)(H,29,34)(H3,28,30,33)/t19-/m1/s1
InChIKeyNTRCIEGFQFCTLE-LJQANCHMSA-N
MW546.65 g/mol
LogP4.15
Rot. Bonds10

About cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 59243611) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID59243611
Molecular FormulaC26H34N4O7S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Namecyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C26H34N4O7S/c1-26(2,3)37-25(34)29-19(23(32)36-17-6-4-5-7-17)12-13-35-16-10-8-15(9-11-16)20-14-18(21(27)31)22(38-20)30-24(28)33/h8-11,14,17,19H,4-7,12-13H2,1-3H3,(H2,27,31)(H,29,34)(H3,28,30,33)/t19-/m1/s1
InChIKeyNTRCIEGFQFCTLE-LJQANCHMSA-N
XLogP4.15
TPSA172.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 59243611) is cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@H](CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NTRCIEGFQFCTLE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-26(2,3)37-25(34)29-19(23(32)36-17-6-4-5-7-17)12-13-35-16-10-8-15(9-11-16)20-14-18(21(27)31)22(38-20)30-24(28)33/h8-11,14,17,19H,4-7,12-13H2,1-3H3,(H2,27,31)(H,29,34)(H3,28,30,33)/t19-/m1/s1.
What are the key properties of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 546.65 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 59243611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).