2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride

C52H85ClN6O17 — CID 162037818

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride (PubChem CID 162037818) has the molecular formula C52H85ClN6O17 and a molecular weight of 1101.73 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 162037818
• Molecular Formula: C52H85ClN6O17
• Molecular Weight: 1101.73 g/mol
• Exact Mass: 1100.57
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
• SMILES: C=CCOCCCC(NC(=O)OC(C)(C)C)C(=O)O.C=CCOCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)OCC.Cl
• InChI: InChI=1S/C26H41N3O8.C13H20N2O4.C13H23NO5.ClH/c1-7-12-35-13-10-11-19(27-24(34)37-25(4,5)6)22(32)29-16-18(30)14-20(29)21(31)28-26(15-17(26)8-2)23(33)36-9-3;1-3-8-6-13(8,12(18)19-4-2)15-11(17)10-5-9(16)7-14-10;1-5-8-18-9-6-7-10(11(15)16)14-12(17)19-13(2,3)4;/h7-8,17-20,30H,1-2,9-16H2,3-6H3,(H,27,34)(H,28,31);3,8-10,14,16H,1,4-7H2,2H3,(H,15,17);5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16);1H/t17-,18-,19+,20+,26-;8-,9-,10+,13-;;/m11../s1
• InChIKey: UKZZJZWBFUTONH-RKXIFPCDSA-N
• XLogP: 3.15
• TPSA: 316.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.73
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride (CID 162037818) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride is C=CCOCCCC(NC(=O)OC(C)(C)C)C(=O)O.C=CCOCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)OCC.Cl.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

The InChIKey is UKZZJZWBFUTONH-RKXIFPCDSA-N. The full InChI is InChI=1S/C26H41N3O8.C13H20N2O4.C13H23NO5.ClH/c1-7-12-35-13-10-11-19(27-24(34)37-25(4,5)6)22(32)29-16-18(30)14-20(29)21(31)28-26(15-17(26)8-2)23(33)36-9-3;1-3-8-6-13(8,12(18)19-4-2)15-11(17)10-5-9(16)7-14-10;1-5-8-18-9-6-7-10(11(15)16)14-12(17)19-13(2,3)4;/h7-8,17-20,30H,1-2,9-16H2,3-6H3,(H,27,34)(H,28,31);3,8-10,14,16H,1,4-7H2,2H3,(H,15,17);5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16);1H/t17-,18-,19+,20+,26-;8-,9-,10+,13-;;/m11../s1.

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 1101.73 g/mol, XLogP of 3.15, 26 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 162037818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).