[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate

C29H43N3O7 — CID 6605639

About [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate (PubChem CID 6605639) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate
• PubChem CID: 6605639
• Molecular Formula: C29H43N3O7
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.31
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO
• InChI: InChI=1S/C29H43N3O7/c1-4-6-16-27(35)38-21-25(32-28(36)24(12-5-2)18-26(34)31-22(3)19-33)15-10-11-17-30-29(37)39-20-23-13-8-7-9-14-23/h4-5,7-9,13-14,22,24-25,33H,1-2,6,10-12,15-21H2,3H3,(H,30,37)(H,31,34)(H,32,36)/t22-,24-,25+/m1/s1
• InChIKey: UPQTUOVLCDKFDC-GPXOXTDOSA-N
• XLogP: 3.16
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
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 [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate (CID 6605639) is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate.

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

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate is C=CCCC(=O)OC[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO.

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

The InChIKey is UPQTUOVLCDKFDC-GPXOXTDOSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-4-6-16-27(35)38-21-25(32-28(36)24(12-5-2)18-26(34)31-22(3)19-33)15-10-11-17-30-29(37)39-20-23-13-8-7-9-14-23/h4-5,7-9,13-14,22,24-25,33H,1-2,6,10-12,15-21H2,3H3,(H,30,37)(H,31,34)(H,32,36)/t22-,24-,25+/m1/s1.

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

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate has a molecular weight of 545.68 g/mol, XLogP of 3.16, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate is sourced from PubChem (CID 6605639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).