5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

C31H39N3O10 — CID 154437993

About 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 154437993) has the molecular formula C31H39N3O10 and a molecular weight of 613.66 g/mol. Its IUPAC name is 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
• PubChem CID: 154437993
• Molecular Formula: C31H39N3O10
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.26
• IUPAC Name: 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
• SMILES: CC(C(=O)O)N(C)C(=O)CCOCCOCCNC(=O)C(CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H39N3O10/c1-20(30(39)40)34(2)27(35)13-15-42-17-18-43-16-14-32-29(38)26(11-12-28(36)37)33-31(41)44-19-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,20,25-26H,11-19H2,1-2H3,(H,32,38)(H,33,41)(H,36,37)(H,39,40)
• InChIKey: GRNPPIFQFSCCCC-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 180.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (CID 154437993) is 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is CC(C(=O)O)N(C)C(=O)CCOCCOCCNC(=O)C(CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The InChIKey is GRNPPIFQFSCCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O10/c1-20(30(39)40)34(2)27(35)13-15-42-17-18-43-16-14-32-29(38)26(11-12-28(36)37)33-31(41)44-19-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,20,25-26H,11-19H2,1-2H3,(H,32,38)(H,33,41)(H,36,37)(H,39,40).

What are the key properties of 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 613.66 g/mol, XLogP of 2.23, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 154437993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).