methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate

C42H60N4O8 — CID 70369185

About methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 70369185) has the molecular formula C42H60N4O8 and a molecular weight of 748.96 g/mol. Its IUPAC name is methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate
• PubChem CID: 70369185
• Molecular Formula: C42H60N4O8
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.44
• IUPAC Name: methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC(C)C)CO2
• InChI: InChI=1S/C42H60N4O8/c1-26(2)18-34(40(50)45-33(19-28-12-8-6-9-13-28)36(47)23-38(48)43-24-27(3)4)46-41(51)35(20-29-14-10-7-11-15-29)44-39(49)22-31-25-54-37-17-16-30(21-32(31)37)42(52)53-5/h7,10-11,14-17,21,26-28,31,33-36,47H,6,8-9,12-13,18-20,22-25H2,1-5H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t31?,33-,34-,35-,36-/m0/s1
• InChIKey: BRQKNLLHZNDKJG-TZYWOTFASA-N
• XLogP: 4.58
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate?

The IUPAC name of methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate (CID 70369185) is methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate.

What is the SMILES notation for methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate?

The canonical SMILES for methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC(C)C)CO2.

What is the InChIKey of methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate?

The InChIKey is BRQKNLLHZNDKJG-TZYWOTFASA-N. The full InChI is InChI=1S/C42H60N4O8/c1-26(2)18-34(40(50)45-33(19-28-12-8-6-9-13-28)36(47)23-38(48)43-24-27(3)4)46-41(51)35(20-29-14-10-7-11-15-29)44-39(49)22-31-25-54-37-17-16-30(21-32(31)37)42(52)53-5/h7,10-11,14-17,21,26-28,31,33-36,47H,6,8-9,12-13,18-20,22-25H2,1-5H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t31?,33-,34-,35-,36-/m0/s1.

What are the key properties of methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate?

methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 748.96 g/mol, XLogP of 4.58, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 70369185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).