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

C27H26Cl2N4O5S — CID 58984850

IUPACmethyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](OC)CN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)s1
InChIInChI=1S/C27H26Cl2N4O5S/c1-36-16-11-22(26-30-13-17(39-26)7-8-25(35)37-2)33(14-16)24(34)10-15-9-19(29)21(12-18(15)28)32-27-31-20-5-3-4-6-23(20)38-27/h3-6,9,12-13,16,22H,7-8,10-11,14H2,1-2H3,(H,31,32)/t16-,22-/m0/s1
InChIKeyRXIVGBVVHJTXBF-AOMKIAJQSA-N
MW589.50 g/mol
LogP5.97
Rot. Bonds9

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

methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 58984850) has the molecular formula C27H26Cl2N4O5S and a molecular weight of 589.50 g/mol. Its IUPAC name is methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID58984850
Molecular FormulaC27H26Cl2N4O5S
Molecular Weight589.50 g/mol
Exact Mass588.10
IUPAC Namemethyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](OC)CN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)s1
InChIInChI=1S/C27H26Cl2N4O5S/c1-36-16-11-22(26-30-13-17(39-26)7-8-25(35)37-2)33(14-16)24(34)10-15-9-19(29)21(12-18(15)28)32-27-31-20-5-3-4-6-23(20)38-27/h3-6,9,12-13,16,22H,7-8,10-11,14H2,1-2H3,(H,31,32)/t16-,22-/m0/s1
InChIKeyRXIVGBVVHJTXBF-AOMKIAJQSA-N
XLogP5.97
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-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,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]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)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 58984850) is methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]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)-2,5-dichlorophenyl]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)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc([C@@H]2C[C@H](OC)CN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)s1.
What is the InChIKey of methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is RXIVGBVVHJTXBF-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H26Cl2N4O5S/c1-36-16-11-22(26-30-13-17(39-26)7-8-25(35)37-2)33(14-16)24(34)10-15-9-19(29)21(12-18(15)28)32-27-31-20-5-3-4-6-23(20)38-27/h3-6,9,12-13,16,22H,7-8,10-11,14H2,1-2H3,(H,31,32)/t16-,22-/m0/s1.
What are the key properties of methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 589.50 g/mol, XLogP of 5.97, 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)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 58984850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).