(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

C53H91N7O21 — CID 177024856

IUPAC(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
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@H](C(=O)O)C1CC1
InChIInChI=1S/C53H91N7O21/c1-69-15-16-71-19-20-73-23-24-75-27-28-77-31-32-79-35-36-80-34-33-78-30-29-76-26-25-74-22-21-72-18-17-70-14-12-46(61)55-13-6-5-9-44(54)51(65)57-38-47(62)56-40-49(64)60-45(37-42-7-3-2-4-8-42)52(66)58-39-48(63)59-41-81-50(53(67)68)43-10-11-43/h2-4,7-8,43-45,50H,5-6,9-41,54H2,1H3,(H,55,61)(H,56,62)(H,57,65)(H,58,66)(H,59,63)(H,60,64)(H,67,68)/t44-,45-,50-/m0/s1
InChIKeyDEIHPOQTGHHCLD-JEQRCZIKSA-N
MW1162.34 g/mol
LogP-2.15
Rot. Bonds57

About (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

(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 (PubChem CID 177024856) has the molecular formula C53H91N7O21 and a molecular weight of 1162.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177024856
Molecular FormulaC53H91N7O21
Molecular Weight1162.34 g/mol
Exact Mass1161.63
IUPAC Name(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
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@H](C(=O)O)C1CC1
InChIInChI=1S/C53H91N7O21/c1-69-15-16-71-19-20-73-23-24-75-27-28-77-31-32-79-35-36-80-34-33-78-30-29-76-26-25-74-22-21-72-18-17-70-14-12-46(61)55-13-6-5-9-44(54)51(65)57-38-47(62)56-40-49(64)60-45(37-42-7-3-2-4-8-42)52(66)58-39-48(63)59-41-81-50(53(67)68)43-10-11-43/h2-4,7-8,43-45,50H,5-6,9-41,54H2,1H3,(H,55,61)(H,56,62)(H,57,65)(H,58,66)(H,59,63)(H,60,64)(H,67,68)/t44-,45-,50-/m0/s1
InChIKeyDEIHPOQTGHHCLD-JEQRCZIKSA-N
XLogP-2.15
TPSA357.91 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds57
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.34
LogP ≤ 5-2.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170120296
(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
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
(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
(2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide
CID 162529554
(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 171850442
(2S)-2,6-diamino-N-[2-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]hexanamide
CID 89285381
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119274169
3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane
CID 143769254
2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 118448803

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO[C@H](C(=O)O)C1CC1.
What is the InChIKey of (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?
The InChIKey is DEIHPOQTGHHCLD-JEQRCZIKSA-N. The full InChI is InChI=1S/C53H91N7O21/c1-69-15-16-71-19-20-73-23-24-75-27-28-77-31-32-79-35-36-80-34-33-78-30-29-76-26-25-74-22-21-72-18-17-70-14-12-46(61)55-13-6-5-9-44(54)51(65)57-38-47(62)56-40-49(64)60-45(37-42-7-3-2-4-8-42)52(66)58-39-48(63)59-41-81-50(53(67)68)43-10-11-43/h2-4,7-8,43-45,50H,5-6,9-41,54H2,1H3,(H,55,61)(H,56,62)(H,57,65)(H,58,66)(H,59,63)(H,60,64)(H,67,68)/t44-,45-,50-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1162.34 g/mol, XLogP of -2.15, 57 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177024856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).