methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate

C26H43N3O7 — CID 143056199

About methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate

methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate (PubChem CID 143056199) has the molecular formula C26H43N3O7 and a molecular weight of 509.64 g/mol. Its IUPAC name is methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate.

Molecular Properties

• Compound Name: methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
• PubChem CID: 143056199
• Molecular Formula: C26H43N3O7
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.31
• IUPAC Name: methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
• SMILES: C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)CC1C(=O)NC(CCC=C)C(=O)OC
• InChI: InChI=1S/C26H43N3O7/c1-7-9-11-12-13-15-19(28-25(34)36-26(3,4)5)23(32)29-17-18(30)16-21(29)22(31)27-20(14-10-8-2)24(33)35-6/h7-8,18-21,30H,1-2,9-17H2,3-6H3,(H,27,31)(H,28,34)/t18-,19?,20?,21?/m0/s1
• InChIKey: ZZESVFZFDNRYJV-PCMKAUBLSA-N
• XLogP: 2.60
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate?

The IUPAC name of methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate (CID 143056199) is methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate.

What is the SMILES notation for methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate?

The canonical SMILES for methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)CC1C(=O)NC(CCC=C)C(=O)OC.

What is the InChIKey of methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate?

The InChIKey is ZZESVFZFDNRYJV-PCMKAUBLSA-N. The full InChI is InChI=1S/C26H43N3O7/c1-7-9-11-12-13-15-19(28-25(34)36-26(3,4)5)23(32)29-17-18(30)16-21(29)22(31)27-20(14-10-8-2)24(33)35-6/h7-8,18-21,30H,1-2,9-17H2,3-6H3,(H,27,31)(H,28,34)/t18-,19?,20?,21?/m0/s1.

What are the key properties of methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate?

methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate has a molecular weight of 509.64 g/mol, XLogP of 2.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate is sourced from PubChem (CID 143056199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).