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

C26H25ClN4O5S — CID 11533963

IUPAC3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]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)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)C1
InChIInChI=1S/C26H25ClN4O5S/c1-35-16-12-21(25-28-13-17(37-25)7-9-24(33)34)31(14-16)23(32)11-15-6-8-19(18(27)10-15)29-26-30-20-4-2-3-5-22(20)36-26/h2-6,8,10,13,16,21H,7,9,11-12,14H2,1H3,(H,29,30)(H,33,34)/t16-,21-/m0/s1
InChIKeyPXROIGKFZVYZAC-KKSFZXQISA-N
MW541.03 g/mol
LogP5.23
Rot. Bonds9

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

3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11533963) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]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)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID11533963
Molecular FormulaC26H25ClN4O5S
Molecular Weight541.03 g/mol
Exact Mass540.12
IUPAC Name3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]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)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)C1
InChIInChI=1S/C26H25ClN4O5S/c1-35-16-12-21(25-28-13-17(37-25)7-9-24(33)34)31(14-16)23(32)11-15-6-8-19(18(27)10-15)29-26-30-20-4-2-3-5-22(20)36-26/h2-6,8,10,13,16,21H,7,9,11-12,14H2,1H3,(H,29,30)(H,33,34)/t16-,21-/m0/s1
InChIKeyPXROIGKFZVYZAC-KKSFZXQISA-N
XLogP5.23
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)-3-chlorophenyl]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)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11533963) is 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]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)-3-chlorophenyl]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)-3-chlorophenyl]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)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)C1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is PXROIGKFZVYZAC-KKSFZXQISA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c1-35-16-12-21(25-28-13-17(37-25)7-9-24(33)34)31(14-16)23(32)11-15-6-8-19(18(27)10-15)29-26-30-20-4-2-3-5-22(20)36-26/h2-6,8,10,13,16,21H,7,9,11-12,14H2,1H3,(H,29,30)(H,33,34)/t16-,21-/m0/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 541.03 g/mol, XLogP of 5.23, 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)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11533963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).