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

C56H78N6O18 — CID 177024870

IUPAC(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
SMILESO=C(O)C[C@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C56H78N6O18/c63-50(58-36-51(64)59-38-53(66)62-48(34-41-8-2-1-3-9-41)55(69)60-37-52(65)61-40-80-49(35-54(67)68)42-14-15-42)16-18-71-20-22-73-24-26-75-28-30-77-32-33-78-31-29-76-27-25-74-23-21-72-19-17-57-56(70)79-39-47-45-12-6-4-10-43(45)44-11-5-7-13-46(44)47/h1-13,42,47-49H,14-40H2,(H,57,70)(H,58,63)(H,59,64)(H,60,69)(H,61,65)(H,62,66)(H,67,68)/t48-,49-/m0/s1
InChIKeyCCUYDERJQMEIAT-GTMCEHENSA-N
MW1123.26 g/mol
LogP1.47
Rot. Bonds45

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

(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid (PubChem CID 177024870) has the molecular formula C56H78N6O18 and a molecular weight of 1123.26 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
PubChem CID177024870
Molecular FormulaC56H78N6O18
Molecular Weight1123.26 g/mol
Exact Mass1122.54
IUPAC Name(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
SMILESO=C(O)C[C@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C56H78N6O18/c63-50(58-36-51(64)59-38-53(66)62-48(34-41-8-2-1-3-9-41)55(69)60-37-52(65)61-40-80-49(35-54(67)68)42-14-15-42)16-18-71-20-22-73-24-26-75-28-30-77-32-33-78-31-29-76-27-25-74-23-21-72-19-17-57-56(70)79-39-47-45-12-6-4-10-43(45)44-11-5-7-13-46(44)47/h1-13,42,47-49H,14-40H2,(H,57,70)(H,58,63)(H,59,64)(H,60,69)(H,61,65)(H,62,66)(H,67,68)/t48-,49-/m0/s1
InChIKeyCCUYDERJQMEIAT-GTMCEHENSA-N
XLogP1.47
TPSA304.20 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.26
LogP ≤ 51.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid with MolForge

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Related Compounds

(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
(3S)-3-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-cyclopropylpropanoic acid
CID 177024857
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
1-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylic acid
CID 156900329
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate
CID 171052923
6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 154704999
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 156808012
(2S)-2-[[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-2-cyclopropylacetic acid
CID 177024856
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid (CID 177024870) is (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid is O=C(O)C[C@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid?
The InChIKey is CCUYDERJQMEIAT-GTMCEHENSA-N. The full InChI is InChI=1S/C56H78N6O18/c63-50(58-36-51(64)59-38-53(66)62-48(34-41-8-2-1-3-9-41)55(69)60-37-52(65)61-40-80-49(35-54(67)68)42-14-15-42)16-18-71-20-22-73-24-26-75-28-30-77-32-33-78-31-29-76-27-25-74-23-21-72-19-17-57-56(70)79-39-47-45-12-6-4-10-43(45)44-11-5-7-13-46(44)47/h1-13,42,47-49H,14-40H2,(H,57,70)(H,58,63)(H,59,64)(H,60,69)(H,61,65)(H,62,66)(H,67,68)/t48-,49-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid?
(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid has a molecular weight of 1123.26 g/mol, XLogP of 1.47, 45 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid is sourced from PubChem (CID 177024870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).