[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate

C29H44N2O5 — CID 135738949

About [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate (PubChem CID 135738949) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 135738949
• Molecular Formula: C29H44N2O5
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.33
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](C)CO)C(C)C
• InChI: InChI=1S/C29H44N2O5/c1-6-8-10-16-25(17-23-14-11-9-12-15-23)29(35)36-20-26(21(3)4)31-28(34)24(13-7-2)18-27(33)30-22(5)19-32/h6-7,9,11-12,14-15,21-22,24-26,32H,1-2,8,10,13,16-20H2,3-5H3,(H,30,33)(H,31,34)/t22-,24-,25+,26+/m0/s1
• InChIKey: MKTXEUAZJLQEEU-ADXHGGABSA-N
• XLogP: 3.96
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate (CID 135738949) is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate.

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

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](C)CO)C(C)C.

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

The InChIKey is MKTXEUAZJLQEEU-ADXHGGABSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-6-8-10-16-25(17-23-14-11-9-12-15-23)29(35)36-20-26(21(3)4)31-28(34)24(13-7-2)18-27(33)30-22(5)19-32/h6-7,9,11-12,14-15,21-22,24-26,32H,1-2,8,10,13,16-20H2,3-5H3,(H,30,33)(H,31,34)/t22-,24-,25+,26+/m0/s1.

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

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 500.68 g/mol, XLogP of 3.96, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 135738949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).