[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid

C27H38N4O5S — CID 69276327

IUPAC[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C27H38N4O5S/c1-17(2)15-20(28-23(32)22-16-19-9-7-8-10-21(19)37-22)25(34)30-13-11-29(12-14-30)24(33)18(3)31(26(35)36)27(4,5)6/h7-10,16-18,20H,11-15H2,1-6H3,(H,28,32)(H,35,36)/t18-,20-/m0/s1
InChIKeyIYHMKPXKPJQGGS-ICSRJNTNSA-N
MW530.69 g/mol
LogP3.88
Rot. Bonds7

About [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid

[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid (PubChem CID 69276327) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
PubChem CID69276327
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Name[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C27H38N4O5S/c1-17(2)15-20(28-23(32)22-16-19-9-7-8-10-21(19)37-22)25(34)30-13-11-29(12-14-30)24(33)18(3)31(26(35)36)27(4,5)6/h7-10,16-18,20H,11-15H2,1-6H3,(H,28,32)(H,35,36)/t18-,20-/m0/s1
InChIKeyIYHMKPXKPJQGGS-ICSRJNTNSA-N
XLogP3.88
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid (CID 69276327) is [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The InChIKey is IYHMKPXKPJQGGS-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-17(2)15-20(28-23(32)22-16-19-9-7-8-10-21(19)37-22)25(34)30-13-11-29(12-14-30)24(33)18(3)31(26(35)36)27(4,5)6/h7-10,16-18,20H,11-15H2,1-6H3,(H,28,32)(H,35,36)/t18-,20-/m0/s1.
What are the key properties of [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 530.69 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 69276327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).