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

C25H23ClN4O5S — CID 11512039

IUPAC3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1
InChIInChI=1S/C25H23ClN4O5S/c26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)35-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(36-24)6-8-22(33)34/h1-5,7,11,13,19,23,31H,6,8-10,12H2,(H,28,29)(H,33,34)/t19-,23-/m0/s1
InChIKeySILCGKSZJNJHMW-CVDCTZTESA-N
MW527.00 g/mol
LogP4.58
Rot. Bonds8

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

3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11512039) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID11512039
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Name3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1
InChIInChI=1S/C25H23ClN4O5S/c26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)35-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(36-24)6-8-22(33)34/h1-5,7,11,13,19,23,31H,6,8-10,12H2,(H,28,29)(H,33,34)/t19-,23-/m0/s1
InChIKeySILCGKSZJNJHMW-CVDCTZTESA-N
XLogP4.58
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11512039) is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1.
What is the InChIKey of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SILCGKSZJNJHMW-CVDCTZTESA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)35-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(36-24)6-8-22(33)34/h1-5,7,11,13,19,23,31H,6,8-10,12H2,(H,28,29)(H,33,34)/t19-,23-/m0/s1.
What are the key properties of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 527.00 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11512039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).