tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C28H41N3O7 — CID 178012724

About tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 178012724) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 178012724
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)Nc2cccc(C[C@H](C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)CC1
• InChI: InChI=1S/C28H41N3O7/c1-26(2,3)37-22(32)21(19-11-14-31(17-19)25(35)38-27(4,5)6)16-18-9-8-10-20(15-18)29-24(34)30-28(12-13-28)23(33)36-7/h8-10,15,19,21H,11-14,16-17H2,1-7H3,(H2,29,30,34)/t19-,21-/m0/s1
• InChIKey: AYUYRJXVMVDOTC-FPOVZHCZSA-N
• XLogP: 4.27
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 178012724) is tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is COC(=O)C1(NC(=O)Nc2cccc(C[C@H](C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)CC1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is AYUYRJXVMVDOTC-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-26(2,3)37-22(32)21(19-11-14-31(17-19)25(35)38-27(4,5)6)16-18-9-8-10-20(15-18)29-24(34)30-28(12-13-28)23(33)36-7/h8-10,15,19,21H,11-14,16-17H2,1-7H3,(H2,29,30,34)/t19-,21-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178012724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).