(2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide

C35H61N3O11 — CID 174248325

IUPAC(2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide
SMILESCNCC(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C(=O)NCCc1ccccc1)C(OC)C1CCCN1C=O
InChIInChI=1S/C35H61N3O11/c1-36-28-32(49-27-26-48-25-24-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-41-2)33(34(42-3)31-10-7-13-38(31)29-39)35(40)37-12-11-30-8-5-4-6-9-30/h4-6,8-9,29,31-34,36H,7,10-28H2,1-3H3,(H,37,40)/t31?,32?,33-,34?/m1/s1
InChIKeyTUJWBYPHYAZJHH-IZBKTERLSA-N
MW699.88 g/mol
LogP0.95
Rot. Bonds33

About (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide

(2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide (PubChem CID 174248325) has the molecular formula C35H61N3O11 and a molecular weight of 699.88 g/mol. Its IUPAC name is (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide
PubChem CID174248325
Molecular FormulaC35H61N3O11
Molecular Weight699.88 g/mol
Exact Mass699.43
IUPAC Name(2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide
SMILESCNCC(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C(=O)NCCc1ccccc1)C(OC)C1CCCN1C=O
InChIInChI=1S/C35H61N3O11/c1-36-28-32(49-27-26-48-25-24-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-41-2)33(34(42-3)31-10-7-13-38(31)29-39)35(40)37-12-11-30-8-5-4-6-9-30/h4-6,8-9,29,31-34,36H,7,10-28H2,1-3H3,(H,37,40)/t31?,32?,33-,34?/m1/s1
InChIKeyTUJWBYPHYAZJHH-IZBKTERLSA-N
XLogP0.95
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.88
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
CID 58069463
N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;methyl 2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
CID 144969699
2-methyl-3-(methylamino)-N-[3-(2-phenylethoxy)propyl]propanamide;hydrochloride
CID 119739688
1-amino-N-(2-phenylethyl)pyrrolidine-2-carboxamide;methyl formate
CID 171509767
2-(2,2-dimethoxyethylamino)-N-(2-phenylethyl)acetamide;hydrochloride
CID 46224006
N-[1-amino-3-(4-formamidophenyl)propan-2-yl]-3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide
CID 145131155
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane
CID 145195655
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134479
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807
3-(2-methoxyethoxy)-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95300829
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide?
The IUPAC name of (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide (CID 174248325) is (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide is CNCC(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C(=O)NCCc1ccccc1)C(OC)C1CCCN1C=O.
What is the InChIKey of (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide?
The InChIKey is TUJWBYPHYAZJHH-IZBKTERLSA-N. The full InChI is InChI=1S/C35H61N3O11/c1-36-28-32(49-27-26-48-25-24-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-41-2)33(34(42-3)31-10-7-13-38(31)29-39)35(40)37-12-11-30-8-5-4-6-9-30/h4-6,8-9,29,31-34,36H,7,10-28H2,1-3H3,(H,37,40)/t31?,32?,33-,34?/m1/s1.
What are the key properties of (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide?
(2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide has a molecular weight of 699.88 g/mol, XLogP of 0.95, 33 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-formylpyrrolidin-2-yl)-methoxymethyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 174248325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).