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

C29H42N2O5 — CID 6606986

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

[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate (PubChem CID 6606986) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate
• PubChem CID: 6606986
• Molecular Formula: C29H42N2O5
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.31
• IUPAC Name: [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@@H](C)CO
• InChI: InChI=1S/C29H42N2O5/c1-4-6-8-15-25(18-23-13-9-7-10-14-23)29(35)36-21-26-16-11-17-31(26)28(34)24(12-5-2)19-27(33)30-22(3)20-32/h4-5,7,9-10,13-14,22,24-26,32H,1-2,6,8,11-12,15-21H2,3H3,(H,30,33)/t22-,24+,25+,26-/m0/s1
• InChIKey: UKRUOHJAKMRCHY-CDCCBSOTSA-N
• XLogP: 3.82
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
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)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate (CID 6606986) is [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate.

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

The canonical SMILES for [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@@H](C)CO.

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

The InChIKey is UKRUOHJAKMRCHY-CDCCBSOTSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-4-6-8-15-25(18-23-13-9-7-10-14-23)29(35)36-21-26-16-11-17-31(26)28(34)24(12-5-2)19-27(33)30-22(3)20-32/h4-5,7,9-10,13-14,22,24-26,32H,1-2,6,8,11-12,15-21H2,3H3,(H,30,33)/t22-,24+,25+,26-/m0/s1.

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

[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate has a molecular weight of 498.66 g/mol, XLogP of 3.82, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6606986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).