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

C36H47ClN4O6 — CID 68607751

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

benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride (PubChem CID 68607751) has the molecular formula C36H47ClN4O6 and a molecular weight of 667.25 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride
• PubChem CID: 68607751
• Molecular Formula: C36H47ClN4O6
• Molecular Weight: 667.25 g/mol
• Exact Mass: 666.32
• IUPAC Name: benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride
• SMILES: COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)N2CCCCC2)NC(=O)OCc2ccccc2)c1.Cl
• InChI: InChI=1S/C36H46N4O6.ClH/c1-45-30-17-11-16-29(22-30)24-37-25-33(41)32(23-27-12-5-2-6-13-27)38-35(43)31(18-19-34(42)40-20-9-4-10-21-40)39-36(44)46-26-28-14-7-3-8-15-28;/h2-3,5-8,11-17,22,31-33,37,41H,4,9-10,18-21,23-26H2,1H3,(H,38,43)(H,39,44);1H/t31-,32+,33+;/m1./s1
• InChIKey: MCMGZNLDAQBLBO-NSJCGVPLSA-N
• XLogP: 4.38
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.25
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride (CID 68607751) is benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride.

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

The canonical SMILES for benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)N2CCCCC2)NC(=O)OCc2ccccc2)c1.Cl.

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

The InChIKey is MCMGZNLDAQBLBO-NSJCGVPLSA-N. The full InChI is InChI=1S/C36H46N4O6.ClH/c1-45-30-17-11-16-29(22-30)24-37-25-33(41)32(23-27-12-5-2-6-13-27)38-35(43)31(18-19-34(42)40-20-9-4-10-21-40)39-36(44)46-26-28-14-7-3-8-15-28;/h2-3,5-8,11-17,22,31-33,37,41H,4,9-10,18-21,23-26H2,1H3,(H,38,43)(H,39,44);1H/t31-,32+,33+;/m1./s1.

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

benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride has a molecular weight of 667.25 g/mol, XLogP of 4.38, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 68607751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).