methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

C28H26ClFN4O6S — CID 58984926

IUPACmethyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@H]2[C@@H](OC(C)=O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1
InChIInChI=1S/C28H26ClFN4O6S/c1-15(35)39-23-9-10-34(26(23)27-31-14-17(41-27)7-8-25(37)38-2)24(36)12-16-11-18(29)21(13-19(16)30)33-28-32-20-5-3-4-6-22(20)40-28/h3-6,11,13-14,23,26H,7-10,12H2,1-2H3,(H,32,33)/t23-,26-/m0/s1
InChIKeyFVBIAEOWIJIPCV-OZXSUGGESA-N
MW601.06 g/mol
LogP5.37
Rot. Bonds9

About methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 58984926) has the molecular formula C28H26ClFN4O6S and a molecular weight of 601.06 g/mol. Its IUPAC name is methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID58984926
Molecular FormulaC28H26ClFN4O6S
Molecular Weight601.06 g/mol
Exact Mass600.12
IUPAC Namemethyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@H]2[C@@H](OC(C)=O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1
InChIInChI=1S/C28H26ClFN4O6S/c1-15(35)39-23-9-10-34(26(23)27-31-14-17(41-27)7-8-25(37)38-2)24(36)12-16-11-18(29)21(13-19(16)30)33-28-32-20-5-3-4-6-22(20)40-28/h3-6,11,13-14,23,26H,7-10,12H2,1-2H3,(H,32,33)/t23-,26-/m0/s1
InChIKeyFVBIAEOWIJIPCV-OZXSUGGESA-N
XLogP5.37
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.06
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 58984926) is methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc([C@@H]2[C@@H](OC(C)=O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1.
What is the InChIKey of methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is FVBIAEOWIJIPCV-OZXSUGGESA-N. The full InChI is InChI=1S/C28H26ClFN4O6S/c1-15(35)39-23-9-10-34(26(23)27-31-14-17(41-27)7-8-25(37)38-2)24(36)12-16-11-18(29)21(13-19(16)30)33-28-32-20-5-3-4-6-22(20)40-28/h3-6,11,13-14,23,26H,7-10,12H2,1-2H3,(H,32,33)/t23-,26-/m0/s1.
What are the key properties of methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 601.06 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 58984926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).