tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate

C40H52N4O8 — CID 10078561

About tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate (PubChem CID 10078561) has the molecular formula C40H52N4O8 and a molecular weight of 716.88 g/mol. Its IUPAC name is tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
• PubChem CID: 10078561
• Molecular Formula: C40H52N4O8
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.38
• IUPAC Name: tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H52N4O8/c1-28(2)24-33(36(46)43-34(35(45)41-6)25-29-16-10-7-11-17-29)42-32(37(47)52-40(3,4)5)22-23-44(38(48)50-26-30-18-12-8-13-19-30)39(49)51-27-31-20-14-9-15-21-31/h7-21,28,32-34,42H,22-27H2,1-6H3,(H,41,45)(H,43,46)/t32-,33+,34+/m1/s1
• InChIKey: GXSCBGLNTXJHDR-WKNISULPSA-N
• XLogP: 5.54
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

The IUPAC name of tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate (CID 10078561) is tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate.

What is the SMILES notation for tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

The canonical SMILES for tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

The InChIKey is GXSCBGLNTXJHDR-WKNISULPSA-N. The full InChI is InChI=1S/C40H52N4O8/c1-28(2)24-33(36(46)43-34(35(45)41-6)25-29-16-10-7-11-17-29)42-32(37(47)52-40(3,4)5)22-23-44(38(48)50-26-30-18-12-8-13-19-30)39(49)51-27-31-20-14-9-15-21-31/h7-21,28,32-34,42H,22-27H2,1-6H3,(H,41,45)(H,43,46)/t32-,33+,34+/m1/s1.

What are the key properties of tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 716.88 g/mol, XLogP of 5.54, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 10078561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).