tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate

C26H40N4O6 — CID 139190272

About tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139190272) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 139190272
• Molecular Formula: C26H40N4O6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.29
• IUPAC Name: tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40N4O6/c1-17(2)15-21(28-22(31)20-13-10-14-30(20)25(34)36-26(3,4)5)29-24(33)27-19(23(32)35-6)16-18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3,(H,28,31)(H2,27,29,33)/t19-,20-,21+/m0/s1
• InChIKey: IHPKDXCJHSJFSH-PCCBWWKXSA-N
• XLogP: 2.96
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate (CID 139190272) is tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is IHPKDXCJHSJFSH-PCCBWWKXSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-17(2)15-21(28-22(31)20-13-10-14-30(20)25(34)36-26(3,4)5)29-24(33)27-19(23(32)35-6)16-18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3,(H,28,31)(H2,27,29,33)/t19-,20-,21+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139190272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).