5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid

C45H58N6O10 — CID 123986734

About 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid

5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid (PubChem CID 123986734) has the molecular formula C45H58N6O10 and a molecular weight of 842.99 g/mol. Its IUPAC name is 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid
• PubChem CID: 123986734
• Molecular Formula: C45H58N6O10
• Molecular Weight: 842.99 g/mol
• Exact Mass: 842.42
• IUPAC Name: 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid
• SMILES: CC(C(=O)O)N(C)C(=O)CCOCCOCCNCC(CCC(=O)O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21
• InChI: InChI=1S/C45H58N6O10/c1-31(44(56)57)49(3)42(53)20-23-59-25-26-60-24-21-46-28-33(17-18-43(54)55)47-41(52)19-22-51-34(27-32-11-5-10-16-40(32)51)29-48(2)50(4)45(58)61-30-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h5-16,27,31,33,39,46H,17-26,28-30H2,1-4H3,(H,47,52)(H,54,55)(H,56,57)
• InChIKey: YBMKANKPFFXKLR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 192.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid?

The IUPAC name of 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid (CID 123986734) is 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid.

What is the SMILES notation for 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid?

The canonical SMILES for 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid is CC(C(=O)O)N(C)C(=O)CCOCCOCCNCC(CCC(=O)O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21.

What is the InChIKey of 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid?

The InChIKey is YBMKANKPFFXKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N6O10/c1-31(44(56)57)49(3)42(53)20-23-59-25-26-60-24-21-46-28-33(17-18-43(54)55)47-41(52)19-22-51-34(27-32-11-5-10-16-40(32)51)29-48(2)50(4)45(58)61-30-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h5-16,27,31,33,39,46H,17-26,28-30H2,1-4H3,(H,47,52)(H,54,55)(H,56,57).

What are the key properties of 5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid?

5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid has a molecular weight of 842.99 g/mol, XLogP of 4.55, 25 rotatable bonds, 4 hydrogen bond donors, and 11 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-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 123986734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).