[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate

C27H40N2O6 — CID 6607171

About [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate

[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate (PubChem CID 6607171) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate
• PubChem CID: 6607171
• Molecular Formula: C27H40N2O6
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.29
• IUPAC Name: [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO
• InChI: InChI=1S/C27H40N2O6/c1-5-7-8-12-16-25(32)35-26(21-14-10-9-11-15-21)23(19-34-4)29-27(33)22(13-6-2)17-24(31)28-20(3)18-30/h5-6,9-11,14-15,20,22-23,26,30H,1-2,7-8,12-13,16-19H2,3-4H3,(H,28,31)(H,29,33)/t20-,22-,23+,26+/m1/s1
• InChIKey: ZUZULAVAYVMFEN-XQJVOIGCSA-N
• XLogP: 3.23
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate?

The IUPAC name of [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate (CID 6607171) is [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate.

What is the SMILES notation for [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate?

The canonical SMILES for [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate is C=CCCCCC(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO.

What is the InChIKey of [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate?

The InChIKey is ZUZULAVAYVMFEN-XQJVOIGCSA-N. The full InChI is InChI=1S/C27H40N2O6/c1-5-7-8-12-16-25(32)35-26(21-14-10-9-11-15-21)23(19-34-4)29-27(33)22(13-6-2)17-24(31)28-20(3)18-30/h5-6,9-11,14-15,20,22-23,26,30H,1-2,7-8,12-13,16-19H2,3-4H3,(H,28,31)(H,29,33)/t20-,22-,23+,26+/m1/s1.

What are the key properties of [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate?

[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate has a molecular weight of 488.63 g/mol, XLogP of 3.23, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate is sourced from PubChem (CID 6607171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).