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

C25H22ClFN4O5S — CID 11663916

IUPAC3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1
InChIInChI=1S/C25H22ClFN4O5S/c26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)36-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35/h1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35)/t19-,23-/m0/s1
InChIKeyDFAFERGOTRANSN-CVDCTZTESA-N
MW544.99 g/mol
LogP4.71
Rot. Bonds8

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

3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11663916) has the molecular formula C25H22ClFN4O5S and a molecular weight of 544.99 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]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)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID11663916
Molecular FormulaC25H22ClFN4O5S
Molecular Weight544.99 g/mol
Exact Mass544.10
IUPAC Name3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1
InChIInChI=1S/C25H22ClFN4O5S/c26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)36-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35/h1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35)/t19-,23-/m0/s1
InChIKeyDFAFERGOTRANSN-CVDCTZTESA-N
XLogP4.71
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-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,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]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)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 11663916) is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]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)-5-chloro-2-fluorophenyl]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)-5-chloro-2-fluorophenyl]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)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1.
What is the InChIKey of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is DFAFERGOTRANSN-CVDCTZTESA-N. The full InChI is InChI=1S/C25H22ClFN4O5S/c26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)36-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35/h1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35)/t19-,23-/m0/s1.
What are the key properties of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 544.99 g/mol, XLogP of 4.71, 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)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).