(2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide

C33H40N4O4 — CID 148525996

About (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide

(2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide (PubChem CID 148525996) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide
• PubChem CID: 148525996
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide
• SMILES: NCCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C33H40N4O4/c34-18-7-6-13-26(33(41)36-28(32(35)40)20-23-10-2-1-3-11-23)21-30(38)29-17-9-19-37(29)31(39)22-25-15-8-14-24-12-4-5-16-27(24)25/h1-5,8,10-12,14-16,26,28-29H,6-7,9,13,17-22,34H2,(H2,35,40)(H,36,41)/t26-,28+,29+/m1/s1
• InChIKey: MPIUIMUOKXTTCZ-FGUUHEIUSA-N
• XLogP: 3.29
• TPSA: 135.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide?

The IUPAC name of (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide (CID 148525996) is (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide?

The canonical SMILES for (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide is NCCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide?

The InChIKey is MPIUIMUOKXTTCZ-FGUUHEIUSA-N. The full InChI is InChI=1S/C33H40N4O4/c34-18-7-6-13-26(33(41)36-28(32(35)40)20-23-10-2-1-3-11-23)21-30(38)29-17-9-19-37(29)31(39)22-25-15-8-14-24-12-4-5-16-27(24)25/h1-5,8,10-12,14-16,26,28-29H,6-7,9,13,17-22,34H2,(H2,35,40)(H,36,41)/t26-,28+,29+/m1/s1.

What are the key properties of (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide?

(2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide has a molecular weight of 556.71 g/mol, XLogP of 3.29, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide is sourced from PubChem (CID 148525996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).