(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid

C64H92N8O20 — CID 177024869

About (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid

(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid (PubChem CID 177024869) has the molecular formula C64H92N8O20 and a molecular weight of 1293.48 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
• PubChem CID: 177024869
• Molecular Formula: C64H92N8O20
• Molecular Weight: 1293.48 g/mol
• Exact Mass: 1292.64
• IUPAC Name: (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](CC(=O)O)C1CC1
• InChI: InChI=1S/C64H92N8O20/c1-83-25-26-85-29-30-87-33-34-89-37-38-90-36-35-88-32-31-86-28-27-84-24-21-57(74)65-22-10-9-17-53(72-64(82)91-44-52-50-15-7-5-13-48(50)49-14-6-8-16-51(49)52)62(80)66-23-20-56(73)67-41-58(75)68-43-60(77)71-54(39-46-11-3-2-4-12-46)63(81)69-42-59(76)70-45-92-55(40-61(78)79)47-18-19-47/h2-8,11-16,47,52-55H,9-10,17-45H2,1H3,(H,65,74)(H,66,80)(H,67,73)(H,68,75)(H,69,81)(H,70,76)(H,71,77)(H,72,82)(H,78,79)/t53-,54-,55-/m0/s1
• InChIKey: XZFLCNCCSFBGNN-JAZQDMDPSA-N
• XLogP: 1.26
• TPSA: 362.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 52
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid (CID 177024869) is (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@@H](CC(=O)O)C1CC1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid?

The InChIKey is XZFLCNCCSFBGNN-JAZQDMDPSA-N. The full InChI is InChI=1S/C64H92N8O20/c1-83-25-26-85-29-30-87-33-34-89-37-38-90-36-35-88-32-31-86-28-27-84-24-21-57(74)65-22-10-9-17-53(72-64(82)91-44-52-50-15-7-5-13-48(50)49-14-6-8-16-51(49)52)62(80)66-23-20-56(73)67-41-58(75)68-43-60(77)71-54(39-46-11-3-2-4-12-46)63(81)69-42-59(76)70-45-92-55(40-61(78)79)47-18-19-47/h2-8,11-16,47,52-55H,9-10,17-45H2,1H3,(H,65,74)(H,66,80)(H,67,73)(H,68,75)(H,69,81)(H,70,76)(H,71,77)(H,72,82)(H,78,79)/t53-,54-,55-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid?

(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid has a molecular weight of 1293.48 g/mol, XLogP of 1.26, 52 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid is sourced from PubChem (CID 177024869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).