cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C27H34N4O6S — CID 58150167

IUPACcyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C/c1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C(=O)OC1CCCC1
InChIInChI=1S/C27H34N4O6S/c1-27(2,3)37-26(35)30-20(24(33)36-18-11-4-5-12-18)13-7-9-16-8-6-10-17(14-16)21-15-19(22(28)32)23(38-21)31-25(29)34/h6-10,14-15,18,20H,4-5,11-13H2,1-3H3,(H2,28,32)(H,30,35)(H3,29,31,34)/b9-7+/t20-/m0/s1
InChIKeyHWINIXFMGWJPGV-JCOOBLOPSA-N
MW542.66 g/mol
LogP4.79
Rot. Bonds9

About cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 58150167) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namecyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID58150167
Molecular FormulaC27H34N4O6S
Molecular Weight542.66 g/mol
Exact Mass542.22
IUPAC Namecyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C/c1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C(=O)OC1CCCC1
InChIInChI=1S/C27H34N4O6S/c1-27(2,3)37-26(35)30-20(24(33)36-18-11-4-5-12-18)13-7-9-16-8-6-10-17(14-16)21-15-19(22(28)32)23(38-21)31-25(29)34/h6-10,14-15,18,20H,4-5,11-13H2,1-3H3,(H2,28,32)(H,30,35)(H3,29,31,34)/b9-7+/t20-/m0/s1
InChIKeyHWINIXFMGWJPGV-JCOOBLOPSA-N
XLogP4.79
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 58150167) is cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is CC(C)(C)OC(=O)N[C@@H](C/C=C/c1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is HWINIXFMGWJPGV-JCOOBLOPSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-27(2,3)37-26(35)30-20(24(33)36-18-11-4-5-12-18)13-7-9-16-8-6-10-17(14-16)21-15-19(22(28)32)23(38-21)31-25(29)34/h6-10,14-15,18,20H,4-5,11-13H2,1-3H3,(H2,28,32)(H,30,35)(H3,29,31,34)/b9-7+/t20-/m0/s1.
What are the key properties of cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 542.66 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 58150167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).