(2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid

C49H62N6O11 — CID 154501702

About (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid

(2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid (PubChem CID 154501702) has the molecular formula C49H62N6O11 and a molecular weight of 911.07 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid
• PubChem CID: 154501702
• Molecular Formula: C49H62N6O11
• Molecular Weight: 911.07 g/mol
• Exact Mass: 910.45
• IUPAC Name: (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid
• SMILES: C[C@@H](C(=O)O)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)O)C1CCN(C(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc32)CC1
• InChI: InChI=1S/C49H62N6O11/c1-34(48(61)62)51(3)44(56)17-18-46(58)55(26-28-65-30-29-64-27-22-47(59)60)36-19-23-53(24-20-36)45(57)21-25-54-37(31-35-11-5-10-16-43(35)54)32-50(2)52(4)49(63)66-33-42-40-14-8-6-12-38(40)39-13-7-9-15-41(39)42/h5-16,31,34,36,42H,17-30,32-33H2,1-4H3,(H,59,60)(H,61,62)/t34-/m0/s1
• InChIKey: IJQFFEUWMWXCRL-UMSFTDKQSA-N
• XLogP: 5.30
• TPSA: 191.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.07
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid (CID 154501702) is (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)O)C1CCN(C(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc32)CC1.

What is the InChIKey of (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid?

The InChIKey is IJQFFEUWMWXCRL-UMSFTDKQSA-N. The full InChI is InChI=1S/C49H62N6O11/c1-34(48(61)62)51(3)44(56)17-18-46(58)55(26-28-65-30-29-64-27-22-47(59)60)36-19-23-53(24-20-36)45(57)21-25-54-37(31-35-11-5-10-16-43(35)54)32-50(2)52(4)49(63)66-33-42-40-14-8-6-12-38(40)39-13-7-9-15-41(39)42/h5-16,31,34,36,42H,17-30,32-33H2,1-4H3,(H,59,60)(H,61,62)/t34-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid?

(2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid has a molecular weight of 911.07 g/mol, XLogP of 5.30, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 154501702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).