3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid

C28H35ClN6O3S2 — CID 158378754

IUPAC3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H](C)N1Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1csc(Cl)c1
InChIInChI=1S/C28H35ClN6O3S2/c1-17-4-5-18(2)35(17)15-23-28(20-10-24(29)39-16-20)32-26(40-23)11-22(36)21-12-31-25(13-30-21)34-9-8-33(19(3)14-34)7-6-27(37)38/h10,12-13,16-19H,4-9,11,14-15H2,1-3H3,(H,37,38)/t17-,18-,19+/m1/s1
InChIKeyGVNJMLBXHJFBPN-QRVBRYPASA-N
MW603.21 g/mol
LogP5.10
Rot. Bonds10

About 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid

3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 158378754) has the molecular formula C28H35ClN6O3S2 and a molecular weight of 603.21 g/mol. Its IUPAC name is 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
PubChem CID158378754
Molecular FormulaC28H35ClN6O3S2
Molecular Weight603.21 g/mol
Exact Mass602.19
IUPAC Name3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H](C)N1Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1csc(Cl)c1
InChIInChI=1S/C28H35ClN6O3S2/c1-17-4-5-18(2)35(17)15-23-28(20-10-24(29)39-16-20)32-26(40-23)11-22(36)21-12-31-25(13-30-21)34-9-8-33(19(3)14-34)7-6-27(37)38/h10,12-13,16-19H,4-9,11,14-15H2,1-3H3,(H,37,38)/t17-,18-,19+/m1/s1
InChIKeyGVNJMLBXHJFBPN-QRVBRYPASA-N
XLogP5.10
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.21
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 158378754) is 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is C[C@@H]1CC[C@@H](C)N1Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1csc(Cl)c1.
What is the InChIKey of 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?
The InChIKey is GVNJMLBXHJFBPN-QRVBRYPASA-N. The full InChI is InChI=1S/C28H35ClN6O3S2/c1-17-4-5-18(2)35(17)15-23-28(20-10-24(29)39-16-20)32-26(40-23)11-22(36)21-12-31-25(13-30-21)34-9-8-33(19(3)14-34)7-6-27(37)38/h10,12-13,16-19H,4-9,11,14-15H2,1-3H3,(H,37,38)/t17-,18-,19+/m1/s1.
What are the key properties of 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?
3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 603.21 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[5-[2-[4-(5-chlorothiophen-3-yl)-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 158378754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).