methyl 4-[[(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]-4-oxobutanoate;hydrochloride

C33H47ClN4O7 — CID 68608360

About methyl 4-[[(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]-4-oxobutanoate;hydrochloride

methyl 4-[[(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]-4-oxobutanoate;hydrochloride (PubChem CID 68608360) has the molecular formula C33H47ClN4O7 and a molecular weight of 647.21 g/mol. Its IUPAC name is methyl 4-[[(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]-4-oxobutanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[(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]-4-oxobutanoate;hydrochloride
• PubChem CID: 68608360
• Molecular Formula: C33H47ClN4O7
• Molecular Weight: 647.21 g/mol
• Exact Mass: 646.31
• IUPAC Name: methyl 4-[[(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]-4-oxobutanoate;hydrochloride
• SMILES: COC(=O)CCC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.Cl
• InChI: InChI=1S/C33H46N4O7.ClH/c1-43-26-13-9-12-25(20-26)22-34-23-29(38)28(21-24-10-5-3-6-11-24)36-33(42)27(35-30(39)15-17-32(41)44-2)14-16-31(40)37-18-7-4-8-19-37;/h3,5-6,9-13,20,27-29,34,38H,4,7-8,14-19,21-23H2,1-2H3,(H,35,39)(H,36,42);1H/t27-,28+,29-;/m1./s1
• InChIKey: VHRNVDRTWFMQGP-YFRLFCAZSA-N
• XLogP: 2.53
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.21
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(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]-4-oxobutanoate;hydrochloride?

The IUPAC name of methyl 4-[[(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]-4-oxobutanoate;hydrochloride (CID 68608360) is methyl 4-[[(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]-4-oxobutanoate;hydrochloride.

What is the SMILES notation for methyl 4-[[(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]-4-oxobutanoate;hydrochloride?

The canonical SMILES for methyl 4-[[(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]-4-oxobutanoate;hydrochloride is COC(=O)CCC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.Cl.

What is the InChIKey of methyl 4-[[(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]-4-oxobutanoate;hydrochloride?

The InChIKey is VHRNVDRTWFMQGP-YFRLFCAZSA-N. The full InChI is InChI=1S/C33H46N4O7.ClH/c1-43-26-13-9-12-25(20-26)22-34-23-29(38)28(21-24-10-5-3-6-11-24)36-33(42)27(35-30(39)15-17-32(41)44-2)14-16-31(40)37-18-7-4-8-19-37;/h3,5-6,9-13,20,27-29,34,38H,4,7-8,14-19,21-23H2,1-2H3,(H,35,39)(H,36,42);1H/t27-,28+,29-;/m1./s1.

What are the key properties of methyl 4-[[(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]-4-oxobutanoate;hydrochloride?

methyl 4-[[(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]-4-oxobutanoate;hydrochloride has a molecular weight of 647.21 g/mol, XLogP of 2.53, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(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]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 68608360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).