5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid

C40H59N7O9 — CID 10676715

About 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid

5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid (PubChem CID 10676715) has the molecular formula C40H59N7O9 and a molecular weight of 781.95 g/mol. Its IUPAC name is 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
• PubChem CID: 10676715
• Molecular Formula: C40H59N7O9
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.44
• IUPAC Name: 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C40H59N7O9/c1-40(2,3)56-39(55)47-30(20-11-13-24-43-33(48)21-14-22-34(49)50)36(52)45-32(26-28-17-8-5-9-18-28)38(54)46-31(25-27-15-6-4-7-16-27)37(53)44-29(35(42)51)19-10-12-23-41/h4-9,15-18,29-32H,10-14,19-26,41H2,1-3H3,(H2,42,51)(H,43,48)(H,44,53)(H,45,52)(H,46,54)(H,47,55)(H,49,50)/t29-,30-,31-,32-/m0/s1
• InChIKey: TXLQDOLOHUACHU-YDPTYEFTSA-N
• XLogP: 1.98
• TPSA: 261.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid (CID 10676715) is 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The InChIKey is TXLQDOLOHUACHU-YDPTYEFTSA-N. The full InChI is InChI=1S/C40H59N7O9/c1-40(2,3)56-39(55)47-30(20-11-13-24-43-33(48)21-14-22-34(49)50)36(52)45-32(26-28-17-8-5-9-18-28)38(54)46-31(25-27-15-6-4-7-16-27)37(53)44-29(35(42)51)19-10-12-23-41/h4-9,15-18,29-32H,10-14,19-26,41H2,1-3H3,(H2,42,51)(H,43,48)(H,44,53)(H,45,52)(H,46,54)(H,47,55)(H,49,50)/t29-,30-,31-,32-/m0/s1.

What are the key properties of 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid?

5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid has a molecular weight of 781.95 g/mol, XLogP of 1.98, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10676715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).