methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride

C35H47ClN2O8S — CID 68610050

About methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride

methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride (PubChem CID 68610050) has the molecular formula C35H47ClN2O8S and a molecular weight of 691.29 g/mol. Its IUPAC name is methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride
• PubChem CID: 68610050
• Molecular Formula: C35H47ClN2O8S
• Molecular Weight: 691.29 g/mol
• Exact Mass: 690.27
• IUPAC Name: methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride
• SMILES: COC(=O)c1cccc(OC(CCS(=O)(=O)CCC(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1.Cl
• InChI: InChI=1S/C35H46N2O8S.ClH/c1-25(2)16-18-46(41,42)19-17-33(45-30-15-9-13-28(22-30)35(40)44-4)34(39)37-31(21-26-10-6-5-7-11-26)32(38)24-36-23-27-12-8-14-29(20-27)43-3;/h5-15,20,22,25,31-33,36,38H,16-19,21,23-24H2,1-4H3,(H,37,39);1H/t31-,32+,33?;/m0./s1
• InChIKey: FYOCJLWYSVCPCH-VBIORUKBSA-N
• XLogP: 4.38
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.29
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride?

The IUPAC name of methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride (CID 68610050) is methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride.

What is the SMILES notation for methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride?

The canonical SMILES for methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride is COC(=O)c1cccc(OC(CCS(=O)(=O)CCC(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1.Cl.

What is the InChIKey of methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride?

The InChIKey is FYOCJLWYSVCPCH-VBIORUKBSA-N. The full InChI is InChI=1S/C35H46N2O8S.ClH/c1-25(2)16-18-46(41,42)19-17-33(45-30-15-9-13-28(22-30)35(40)44-4)34(39)37-31(21-26-10-6-5-7-11-26)32(38)24-36-23-27-12-8-14-29(20-27)43-3;/h5-15,20,22,25,31-33,36,38H,16-19,21,23-24H2,1-4H3,(H,37,39);1H/t31-,32+,33?;/m0./s1.

What are the key properties of methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride?

methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride has a molecular weight of 691.29 g/mol, XLogP of 4.38, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride is sourced from PubChem (CID 68610050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).