2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide

C22H40N6O9 — CID 167548092

IUPAC2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide
SMILESCOCCOCNC(=O)CNC(=O)CCC(NN1CCC[C@H]1C=O)C(=O)NCC(=O)NCOCCOC
InChIInChI=1S/C22H40N6O9/c1-34-8-10-36-15-25-20(31)12-23-19(30)6-5-18(27-28-7-3-4-17(28)14-29)22(33)24-13-21(32)26-16-37-11-9-35-2/h14,17-18,27H,3-13,15-16H2,1-2H3,(H,23,30)(H,24,33)(H,25,31)(H,26,32)/t17-,18?/m0/s1
InChIKeyXXWKKQVNEQOHQP-ZENAZSQFSA-N
MW532.60 g/mol
LogP-2.99
Rot. Bonds21

About 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide

2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide (PubChem CID 167548092) has the molecular formula C22H40N6O9 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide.

Molecular Properties

Compound Name2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide
PubChem CID167548092
Molecular FormulaC22H40N6O9
Molecular Weight532.60 g/mol
Exact Mass532.29
IUPAC Name2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide
SMILESCOCCOCNC(=O)CNC(=O)CCC(NN1CCC[C@H]1C=O)C(=O)NCC(=O)NCOCCOC
InChIInChI=1S/C22H40N6O9/c1-34-8-10-36-15-25-20(31)12-23-19(30)6-5-18(27-28-7-3-4-17(28)14-29)22(33)24-13-21(32)26-16-37-11-9-35-2/h14,17-18,27H,3-13,15-16H2,1-2H3,(H,23,30)(H,24,33)(H,25,31)(H,26,32)/t17-,18?/m0/s1
InChIKeyXXWKKQVNEQOHQP-ZENAZSQFSA-N
XLogP-2.99
TPSA185.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxyacetyl)amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide
CID 167570790
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-4-(2-methoxyethoxy)butanamide
CID 95186738
(4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid
CID 118885405
(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-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]-N-(2-methoxyethoxymethyl)propanamide
CID 177055745
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
2-amino-N'-[2-(2-aminoethylamino)ethyl]-N-[3-(2-methoxyethoxy)propyl]pentanediamide
CID 155773621
[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449901
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-methoxyethyl)propanamide
CID 112701684
methyl 1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylate
CID 79884507
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-oxo-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]ethyl]hexanamide
CID 171802235
N-(methoxymethyl)-3-[3-(methoxymethylamino)-3-oxopropoxy]propanamide
CID 163884535

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide?
The IUPAC name of 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide (CID 167548092) is 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide.
What is the SMILES notation for 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide?
The canonical SMILES for 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide is COCCOCNC(=O)CNC(=O)CCC(NN1CCC[C@H]1C=O)C(=O)NCC(=O)NCOCCOC.
What is the InChIKey of 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide?
The InChIKey is XXWKKQVNEQOHQP-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H40N6O9/c1-34-8-10-36-15-25-20(31)12-23-19(30)6-5-18(27-28-7-3-4-17(28)14-29)22(33)24-13-21(32)26-16-37-11-9-35-2/h14,17-18,27H,3-13,15-16H2,1-2H3,(H,23,30)(H,24,33)(H,25,31)(H,26,32)/t17-,18?/m0/s1.
What are the key properties of 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide?
2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide has a molecular weight of 532.60 g/mol, XLogP of -2.99, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-formylpyrrolidin-1-yl]amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide is sourced from PubChem (CID 167548092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).