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

C28H27ClN4O6S — CID 58984884

IUPACmethyl 3-[2-[(2S,3S)-3-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@@H]2[C@@H](OC(C)=O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1
InChIInChI=1S/C28H27ClN4O6S/c1-16(34)38-23-11-12-33(26(23)27-30-15-18(40-27)8-10-25(36)37-2)24(35)14-17-7-9-20(19(29)13-17)31-28-32-21-5-3-4-6-22(21)39-28/h3-7,9,13,15,23,26H,8,10-12,14H2,1-2H3,(H,31,32)/t23-,26-/m0/s1
InChIKeyUNIZCNLVXYBZFC-OZXSUGGESA-N
MW583.07 g/mol
LogP5.23
Rot. Bonds9

About methyl 3-[2-[(2S,3S)-3-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,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 58984884) has the molecular formula C28H27ClN4O6S and a molecular weight of 583.07 g/mol. Its IUPAC name is methyl 3-[2-[(2S,3S)-3-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,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID58984884
Molecular FormulaC28H27ClN4O6S
Molecular Weight583.07 g/mol
Exact Mass582.13
IUPAC Namemethyl 3-[2-[(2S,3S)-3-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@@H]2[C@@H](OC(C)=O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1
InChIInChI=1S/C28H27ClN4O6S/c1-16(34)38-23-11-12-33(26(23)27-30-15-18(40-27)8-10-25(36)37-2)24(35)14-17-7-9-20(19(29)13-17)31-28-32-21-5-3-4-6-22(21)39-28/h3-7,9,13,15,23,26H,8,10-12,14H2,1-2H3,(H,31,32)/t23-,26-/m0/s1
InChIKeyUNIZCNLVXYBZFC-OZXSUGGESA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[(2S,3S)-3-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,3S)-3-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,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 58984884) is methyl 3-[2-[(2S,3S)-3-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,3S)-3-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,3S)-3-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@@H]2[C@@H](OC(C)=O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1.
What is the InChIKey of methyl 3-[2-[(2S,3S)-3-acetyloxy-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is UNIZCNLVXYBZFC-OZXSUGGESA-N. The full InChI is InChI=1S/C28H27ClN4O6S/c1-16(34)38-23-11-12-33(26(23)27-30-15-18(40-27)8-10-25(36)37-2)24(35)14-17-7-9-20(19(29)13-17)31-28-32-21-5-3-4-6-22(21)39-28/h3-7,9,13,15,23,26H,8,10-12,14H2,1-2H3,(H,31,32)/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)-3-chlorophenyl]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)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 583.07 g/mol, XLogP of 5.23, 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)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 58984884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).