(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid

C39H75N3O18 — CID 122701703

IUPAC(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C39H75N3O18/c1-33(37(45)46)41-36(44)34(42-38(47)60-39(2,3)4)8-6-7-9-40-35(43)32-59-31-30-58-29-28-57-27-26-56-25-24-55-23-22-54-21-20-53-19-18-52-17-16-51-15-14-50-13-12-49-11-10-48-5/h33-34H,6-32H2,1-5H3,(H,40,43)(H,41,44)(H,42,47)(H,45,46)/t33-,34-/m0/s1
InChIKeyDHNLFFUHFMRCJW-HEVIKAOCSA-N
MW874.03 g/mol
LogP0.58
Rot. Bonds44

About (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid (PubChem CID 122701703) has the molecular formula C39H75N3O18 and a molecular weight of 874.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
PubChem CID122701703
Molecular FormulaC39H75N3O18
Molecular Weight874.03 g/mol
Exact Mass873.50
IUPAC Name(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C39H75N3O18/c1-33(37(45)46)41-36(44)34(42-38(47)60-39(2,3)4)8-6-7-9-40-35(43)32-59-31-30-58-29-28-57-27-26-56-25-24-55-23-22-54-21-20-53-19-18-52-17-16-51-15-14-50-13-12-49-11-10-48-5/h33-34H,6-32H2,1-5H3,(H,40,43)(H,41,44)(H,42,47)(H,45,46)/t33-,34-/m0/s1
InChIKeyDHNLFFUHFMRCJW-HEVIKAOCSA-N
XLogP0.58
TPSA244.59 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.03
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 118247686
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 103409961
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
(2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid
CID 172551238
N-[(5S)-5-aminohexyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 172551422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid (CID 122701703) is (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid?
The InChIKey is DHNLFFUHFMRCJW-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H75N3O18/c1-33(37(45)46)41-36(44)34(42-38(47)60-39(2,3)4)8-6-7-9-40-35(43)32-59-31-30-58-29-28-57-27-26-56-25-24-55-23-22-54-21-20-53-19-18-52-17-16-51-15-14-50-13-12-49-11-10-48-5/h33-34H,6-32H2,1-5H3,(H,40,43)(H,41,44)(H,42,47)(H,45,46)/t33-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid has a molecular weight of 874.03 g/mol, XLogP of 0.58, 44 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 122701703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).