3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C26H24Cl2N4O5S — CID 11512558

IUPAC3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)C1
InChIInChI=1S/C26H24Cl2N4O5S/c1-36-15-10-21(25-29-12-16(38-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)37-26/h2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35)/t15-,21-/m0/s1
InChIKeyOXKRRJVBAVGVBB-BTYIYWSLSA-N
MW575.47 g/mol
LogP5.88
Rot. Bonds9

About 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11512558) has the molecular formula C26H24Cl2N4O5S and a molecular weight of 575.47 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID11512558
Molecular FormulaC26H24Cl2N4O5S
Molecular Weight575.47 g/mol
Exact Mass574.08
IUPAC Name3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)C1
InChIInChI=1S/C26H24Cl2N4O5S/c1-36-15-10-21(25-29-12-16(38-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)37-26/h2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35)/t15-,21-/m0/s1
InChIKeyOXKRRJVBAVGVBB-BTYIYWSLSA-N
XLogP5.88
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11512558) is 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)C1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is OXKRRJVBAVGVBB-BTYIYWSLSA-N. The full InChI is InChI=1S/C26H24Cl2N4O5S/c1-36-15-10-21(25-29-12-16(38-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)37-26/h2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35)/t15-,21-/m0/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 575.47 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11512558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).