ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride

C33H47ClN4O7 — CID 69419919

About ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride

ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride (PubChem CID 69419919) has the molecular formula C33H47ClN4O7 and a molecular weight of 647.21 g/mol. Its IUPAC name is ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride
• PubChem CID: 69419919
• Molecular Formula: C33H47ClN4O7
• Molecular Weight: 647.21 g/mol
• Exact Mass: 646.31
• IUPAC Name: ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride
• SMILES: CCOC(=O)CC(=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/c1-3-44-32(41)21-30(39)35-27(15-16-31(40)37-17-8-5-9-18-37)33(42)36-28(20-24-11-6-4-7-12-24)29(38)23-34-22-25-13-10-14-26(19-25)43-2;/h4,6-7,10-14,19,27-29,34,38H,3,5,8-9,15-18,20-23H2,1-2H3,(H,35,39)(H,36,42);1H/t27-,28+,29+;/m1./s1
• InChIKey: HTLHFMUIPBNFRS-BYDHVZBUSA-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

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride (CID 69419919) is ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride.

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

The canonical SMILES for ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride is CCOC(=O)CC(=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 ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride?

The InChIKey is HTLHFMUIPBNFRS-BYDHVZBUSA-N. The full InChI is InChI=1S/C33H46N4O7.ClH/c1-3-44-32(41)21-30(39)35-27(15-16-31(40)37-17-8-5-9-18-37)33(42)36-28(20-24-11-6-4-7-12-24)29(38)23-34-22-25-13-10-14-26(19-25)43-2;/h4,6-7,10-14,19,27-29,34,38H,3,5,8-9,15-18,20-23H2,1-2H3,(H,35,39)(H,36,42);1H/t27-,28+,29+;/m1./s1.

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

ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;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 ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride is sourced from PubChem (CID 69419919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).