N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

C43H49N5O6 — CID 138470673

About N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide (PubChem CID 138470673) has the molecular formula C43H49N5O6 and a molecular weight of 731.89 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
• PubChem CID: 138470673
• Molecular Formula: C43H49N5O6
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.37
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
• SMILES: CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(C)(C)C)cc1)C(N)=O
• InChI: InChI=1S/C43H49N5O6/c1-28(45-40(52)35(25-29-14-8-5-9-15-29)46-37(49)27-31-18-12-7-13-19-31)38(50)42(54)48-36(26-30-16-10-6-11-17-30)41(53)47-34(39(44)51)24-32-20-22-33(23-21-32)43(2,3)4/h5-23,28,34-36H,24-27H2,1-4H3,(H2,44,51)(H,45,52)(H,46,49)(H,47,53)(H,48,54)/t28?,34-,35-,36-/m0/s1
• InChIKey: IZBVGSLAVWUULO-OMMNPPLWSA-N
• XLogP: 3.27
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide (CID 138470673) is N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide is CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(C)(C)C)cc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

The InChIKey is IZBVGSLAVWUULO-OMMNPPLWSA-N. The full InChI is InChI=1S/C43H49N5O6/c1-28(45-40(52)35(25-29-14-8-5-9-15-29)46-37(49)27-31-18-12-7-13-19-31)38(50)42(54)48-36(26-30-16-10-6-11-17-30)41(53)47-34(39(44)51)24-32-20-22-33(23-21-32)43(2,3)4/h5-23,28,34-36H,24-27H2,1-4H3,(H2,44,51)(H,45,52)(H,46,49)(H,47,53)(H,48,54)/t28?,34-,35-,36-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide has a molecular weight of 731.89 g/mol, XLogP of 3.27, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide is sourced from PubChem (CID 138470673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).