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

C40H58N4O6 — CID 139498297

About tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 139498297) has the molecular formula C40H58N4O6 and a molecular weight of 690.93 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 139498297
• Molecular Formula: C40H58N4O6
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.44
• IUPAC Name: tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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)CC(NC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C40H58N4O6/c1-26(2)23-31(34(45)40(8)21-22-40)41-37(48)33(25-29-17-13-10-14-18-29)43-36(47)32(24-27(3)4)42-35(46)30(44-38(49)50-39(5,6)7)20-19-28-15-11-9-12-16-28/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+/m1/s1
• InChIKey: MLFYWOQXPGHEOG-SLENPKPJSA-N
• XLogP: 5.67
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 139498297) is tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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)CC(NC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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 MLFYWOQXPGHEOG-SLENPKPJSA-N. The full InChI is InChI=1S/C40H58N4O6/c1-26(2)23-31(34(45)40(8)21-22-40)41-37(48)33(25-29-17-13-10-14-18-29)43-36(47)32(24-27(3)4)42-35(46)30(44-38(49)50-39(5,6)7)20-19-28-15-11-9-12-16-28/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+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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 690.93 g/mol, XLogP of 5.67, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-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 139498297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).