2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C38H46N4O8 — CID 166789897

About 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 166789897) has the molecular formula C38H46N4O8 and a molecular weight of 686.81 g/mol. Its IUPAC name is 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 166789897
• Molecular Formula: C38H46N4O8
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.33
• IUPAC Name: 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H46N4O8/c1-24(40-37(48)49-23-30-28-18-10-8-16-26(28)27-17-9-11-19-29(27)30)33(43)42-32(22-25-14-6-5-7-15-25)34(44)41-31(35(45)46)20-12-13-21-39-36(47)50-38(2,3)4/h5-11,14-19,24,30-32H,12-13,20-23H2,1-4H3,(H,39,47)(H,40,48)(H,41,44)(H,42,43)(H,45,46)
• InChIKey: XCSUECRZVBCDKA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 166789897) is 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is XCSUECRZVBCDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O8/c1-24(40-37(48)49-23-30-28-18-10-8-16-26(28)27-17-9-11-19-29(27)30)33(43)42-32(22-25-14-6-5-7-15-25)34(44)41-31(35(45)46)20-12-13-21-39-36(47)50-38(2,3)4/h5-11,14-19,24,30-32H,12-13,20-23H2,1-4H3,(H,39,47)(H,40,48)(H,41,44)(H,42,43)(H,45,46).

What are the key properties of 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 686.81 g/mol, XLogP of 4.91, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 166789897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).