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

C27H27ClN4O5S — CID 58984895

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

methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 58984895) has the molecular formula C27H27ClN4O5S and a molecular weight of 555.06 g/mol. Its IUPAC name is methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
• PubChem CID: 58984895
• Molecular Formula: C27H27ClN4O5S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.14
• IUPAC Name: methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
• SMILES: COC(=O)CCc1cnc([C@@H]2C[C@H](OC)CN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1
• InChI: InChI=1S/C27H27ClN4O5S/c1-35-17-13-22(26-29-14-18(38-26)8-10-25(34)36-2)32(15-17)24(33)12-16-7-9-20(19(28)11-16)30-27-31-21-5-3-4-6-23(21)37-27/h3-7,9,11,14,17,22H,8,10,12-13,15H2,1-2H3,(H,30,31)/t17-,22-/m0/s1
• InChIKey: PAKRZDPFYBLPJF-JTSKRJEESA-N
• XLogP: 5.32
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

The IUPAC name of methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 58984895) is methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

The canonical SMILES for methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc([C@@H]2C[C@H](OC)CN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1.

What is the InChIKey of methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

The InChIKey is PAKRZDPFYBLPJF-JTSKRJEESA-N. The full InChI is InChI=1S/C27H27ClN4O5S/c1-35-17-13-22(26-29-14-18(38-26)8-10-25(34)36-2)32(15-17)24(33)12-16-7-9-20(19(28)11-16)30-27-31-21-5-3-4-6-23(21)37-27/h3-7,9,11,14,17,22H,8,10,12-13,15H2,1-2H3,(H,30,31)/t17-,22-/m0/s1.

What are the key properties of methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?

methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 555.06 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 58984895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).