methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate

C34H50N4O7 — CID 142673269

About methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 142673269) has the molecular formula C34H50N4O7 and a molecular weight of 628.81 g/mol. Its IUPAC name is methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 142673269
• Molecular Formula: C34H50N4O7
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.38
• IUPAC Name: methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
• SMILES: [2H]CCCN(CCC[2H])C(=O)CC[C@H](NC(=O)CCC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
• InChI: InChI=1S/C34H50N4O7/c1-5-19-38(20-6-2)32(41)17-15-28(36-31(40)16-18-33(42)45-4)34(43)37-29(22-25-11-8-7-9-12-25)30(39)24-35-23-26-13-10-14-27(21-26)44-3/h7-14,21,28-30,35,39H,5-6,15-20,22-24H2,1-4H3,(H,36,40)(H,37,43)/t28-,29-,30+/m0/s1/i1D,2D
• InChIKey: BNLFTQATTMCJOM-KASGWFELSA-N
• XLogP: 2.74
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate (CID 142673269) is methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate is [2H]CCCN(CCC[2H])C(=O)CC[C@H](NC(=O)CCC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.

What is the InChIKey of methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?

The InChIKey is BNLFTQATTMCJOM-KASGWFELSA-N. The full InChI is InChI=1S/C34H50N4O7/c1-5-19-38(20-6-2)32(41)17-15-28(36-31(40)16-18-33(42)45-4)34(43)37-29(22-25-11-8-7-9-12-25)30(39)24-35-23-26-13-10-14-27(21-26)44-3/h7-14,21,28-30,35,39H,5-6,15-20,22-24H2,1-4H3,(H,36,40)(H,37,43)/t28-,29-,30+/m0/s1/i1D,2D.

What are the key properties of methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?

methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 628.81 g/mol, XLogP of 2.74, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 142673269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).