methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate

C34H48N4O7 — CID 58759967

About methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate

methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate (PubChem CID 58759967) has the molecular formula C34H48N4O7 and a molecular weight of 624.78 g/mol. Its IUPAC name is methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 58759967
• Molecular Formula: C34H48N4O7
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.35
• IUPAC Name: methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)CCCC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
• InChI: InChI=1S/C34H48N4O7/c1-44-27-14-9-13-26(21-27)23-35-24-30(39)29(22-25-11-5-3-6-12-25)37-34(43)28(36-31(40)15-10-16-33(42)45-2)17-18-32(41)38-19-7-4-8-20-38/h3,5-6,9,11-14,21,28-30,35,39H,4,7-8,10,15-20,22-24H2,1-2H3,(H,36,40)(H,37,43)/t28-,29+,30-/m1/s1
• InChIKey: ZYBKKRWAWILROU-DYIKCSJPSA-N
• XLogP: 2.49
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate (CID 58759967) is methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.

What is the InChIKey of methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate?

The InChIKey is ZYBKKRWAWILROU-DYIKCSJPSA-N. The full InChI is InChI=1S/C34H48N4O7/c1-44-27-14-9-13-26(21-27)23-35-24-30(39)29(22-25-11-5-3-6-12-25)37-34(43)28(36-31(40)15-10-16-33(42)45-2)17-18-32(41)38-19-7-4-8-20-38/h3,5-6,9,11-14,21,28-30,35,39H,4,7-8,10,15-20,22-24H2,1-2H3,(H,36,40)(H,37,43)/t28-,29+,30-/m1/s1.

What are the key properties of methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate?

methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 624.78 g/mol, XLogP of 2.49, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 58759967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).