3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C26H33N7O3S2 — CID 130228181

IUPAC3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1cccs1
InChIInChI=1S/C26H33N7O3S2/c1-17-5-3-8-32(17)16-21-24(20-6-4-12-37-20)29-26(38-21)30-25(36)19-13-28-22(14-27-19)33-11-10-31(18(2)15-33)9-7-23(34)35/h4,6,12-14,17-18H,3,5,7-11,15-16H2,1-2H3,(H,34,35)(H,29,30,36)/t17-,18+/m1/s1
InChIKeyPPQQNEISPVBEPD-MSOLQXFVSA-N
MW555.73 g/mol
LogP3.88
Rot. Bonds9

About 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 130228181) has the molecular formula C26H33N7O3S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID130228181
Molecular FormulaC26H33N7O3S2
Molecular Weight555.73 g/mol
Exact Mass555.21
IUPAC Name3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1cccs1
InChIInChI=1S/C26H33N7O3S2/c1-17-5-3-8-32(17)16-21-24(20-6-4-12-37-20)29-26(38-21)30-25(36)19-13-28-22(14-27-19)33-11-10-31(18(2)15-33)9-7-23(34)35/h4,6,12-14,17-18H,3,5,7-11,15-16H2,1-2H3,(H,34,35)(H,29,30,36)/t17-,18+/m1/s1
InChIKeyPPQQNEISPVBEPD-MSOLQXFVSA-N
XLogP3.88
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.73
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 130228181) is 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1cccs1.
What is the InChIKey of 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is PPQQNEISPVBEPD-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H33N7O3S2/c1-17-5-3-8-32(17)16-21-24(20-6-4-12-37-20)29-26(38-21)30-25(36)19-13-28-22(14-27-19)33-11-10-31(18(2)15-33)9-7-23(34)35/h4,6,12-14,17-18H,3,5,7-11,15-16H2,1-2H3,(H,34,35)(H,29,30,36)/t17-,18+/m1/s1.
What are the key properties of 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 555.73 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130228181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).