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

C28H27ClN4O6S — CID 69337084

IUPACmethyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@]2(OC(C)=O)CCCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1
InChIInChI=1S/C28H27ClN4O6S/c1-17(34)39-28(26-30-16-19(40-26)9-11-25(36)37-2)12-5-13-33(28)24(35)15-18-8-10-21(20(29)14-18)31-27-32-22-6-3-4-7-23(22)38-27/h3-4,6-8,10,14,16H,5,9,11-13,15H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeyZYVJSOKRLDKABA-NDEPHWFRSA-N
MW583.07 g/mol
LogP5.37
Rot. Bonds9

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

methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 69337084) has the molecular formula C28H27ClN4O6S and a molecular weight of 583.07 g/mol. Its IUPAC name is methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID69337084
Molecular FormulaC28H27ClN4O6S
Molecular Weight583.07 g/mol
Exact Mass582.13
IUPAC Namemethyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@]2(OC(C)=O)CCCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1
InChIInChI=1S/C28H27ClN4O6S/c1-17(34)39-28(26-30-16-19(40-26)9-11-25(36)37-2)12-5-13-33(28)24(35)15-18-8-10-21(20(29)14-18)31-27-32-22-6-3-4-7-23(22)38-27/h3-4,6-8,10,14,16H,5,9,11-13,15H2,1-2H3,(H,31,32)/t28-/m0/s1
InChIKeyZYVJSOKRLDKABA-NDEPHWFRSA-N
XLogP5.37
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]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)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 69337084) is methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc([C@@]2(OC(C)=O)CCCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1.
What is the InChIKey of methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is ZYVJSOKRLDKABA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClN4O6S/c1-17(34)39-28(26-30-16-19(40-26)9-11-25(36)37-2)12-5-13-33(28)24(35)15-18-8-10-21(20(29)14-18)31-27-32-22-6-3-4-7-23(22)38-27/h3-4,6-8,10,14,16H,5,9,11-13,15H2,1-2H3,(H,31,32)/t28-/m0/s1.
What are the key properties of methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 583.07 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)-2-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 69337084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).