methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate

C29H39FN4O5 — CID 118101058

About methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate

methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate (PubChem CID 118101058) has the molecular formula C29H39FN4O5 and a molecular weight of 542.65 g/mol. Its IUPAC name is methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
• PubChem CID: 118101058
• Molecular Formula: C29H39FN4O5
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
• SMILES: COC(=O)c1nc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc2o1
• InChI: InChI=1S/C29H39FN4O5/c1-38-29(37)27-33-23-12-11-20(15-24(23)39-27)32-26(35)25-21(17-5-3-2-4-6-17)13-14-34(25)28(36)19-9-7-18(8-10-19)22(31)16-30/h11-12,15,17-19,21-22,25H,2-10,13-14,16,31H2,1H3,(H,32,35)/t18?,19?,21-,22+,25-/m0/s1
• InChIKey: SSPJFYBIGAYQET-MOGAFJRNSA-N
• XLogP: 4.45
• TPSA: 127.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate?

The IUPAC name of methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate (CID 118101058) is methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate.

What is the SMILES notation for methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate?

The canonical SMILES for methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate is COC(=O)c1nc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc2o1.

What is the InChIKey of methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate?

The InChIKey is SSPJFYBIGAYQET-MOGAFJRNSA-N. The full InChI is InChI=1S/C29H39FN4O5/c1-38-29(37)27-33-23-12-11-20(15-24(23)39-27)32-26(35)25-21(17-5-3-2-4-6-17)13-14-34(25)28(36)19-9-7-18(8-10-19)22(31)16-30/h11-12,15,17-19,21-22,25H,2-10,13-14,16,31H2,1H3,(H,32,35)/t18?,19?,21-,22+,25-/m0/s1.

What are the key properties of methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate?

methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate has a molecular weight of 542.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 118101058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).