tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate

C40H58N4O7 — CID 156569293

About tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 156569293) has the molecular formula C40H58N4O7 and a molecular weight of 706.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 156569293
• Molecular Formula: C40H58N4O7
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.43
• IUPAC Name: tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C40H58N4O7/c1-26(2)19-21-30(34(45)40(8)25-50-40)41-37(48)33(24-29-17-13-10-14-18-29)43-36(47)32(23-27(3)4)42-35(46)31(44-38(49)51-39(5,6)7)22-20-28-15-11-9-12-16-28/h9-18,26-27,30-33H,19-25H2,1-8H3,(H,41,48)(H,42,46)(H,43,47)(H,44,49)/t30?,31-,32?,33?,40?/m0/s1
• InChIKey: OBVWXMGUHNBVTI-MNQKPXONSA-N
• XLogP: 5.05
• TPSA: 155.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 156569293) is tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate is CC(C)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C1(C)CO1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is OBVWXMGUHNBVTI-MNQKPXONSA-N. The full InChI is InChI=1S/C40H58N4O7/c1-26(2)19-21-30(34(45)40(8)25-50-40)41-37(48)33(24-29-17-13-10-14-18-29)43-36(47)32(23-27(3)4)42-35(46)31(44-38(49)51-39(5,6)7)22-20-28-15-11-9-12-16-28/h9-18,26-27,30-33H,19-25H2,1-8H3,(H,41,48)(H,42,46)(H,43,47)(H,44,49)/t30?,31-,32?,33?,40?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 706.93 g/mol, XLogP of 5.05, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 156569293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).