tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C32H40N6O6 — CID 59266626

About tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59266626) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59266626
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc2)cn1
• InChI: InChI=1S/C32H40N6O6/c1-31(2,3)43-29(41)37-17-7-9-23(37)27(39)35-25-15-13-21(19-33-25)11-12-22-14-16-26(34-20-22)36-28(40)24-10-8-18-38(24)30(42)44-32(4,5)6/h13-16,19-20,23-24H,7-10,17-18H2,1-6H3,(H,33,35,39)(H,34,36,40)/t23-,24-/m0/s1
• InChIKey: SWELKIRNMXVXHT-ZEQRLZLVSA-N
• XLogP: 4.55
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59266626) is tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc2)cn1.

What is the InChIKey of tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SWELKIRNMXVXHT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-31(2,3)43-29(41)37-17-7-9-23(37)27(39)35-25-15-13-21(19-33-25)11-12-22-14-16-26(34-20-22)36-28(40)24-10-8-18-38(24)30(42)44-32(4,5)6/h13-16,19-20,23-24H,7-10,17-18H2,1-6H3,(H,33,35,39)(H,34,36,40)/t23-,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59266626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).