N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen

C47H79N9O20 — CID 165071029

IUPACN-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen
SMILESCOCCNC(=O)C(=O)CCC(CC(=O)CCC(C(=O)NC(CCC(=O)C(=O)NCCOC)C(=O)C(=O)NCCOC)N1CCC[C@H]1C(N)=O)C(=O)C(=O)NCCOC.NC(=O)[C@@H]1CCCN1C(CCC(=O)O)C(=O)O.[H][H].[H][H]
InChIInChI=1S/C37H59N7O15.C10H16N2O5.2H2/c1-56-18-13-39-34(52)28(46)11-7-23(30(48)36(54)41-15-20-58-3)22-24(45)8-10-27(44-17-5-6-26(44)32(38)50)33(51)43-25(31(49)37(55)42-16-21-59-4)9-12-29(47)35(53)40-14-19-57-2;11-9(15)6-2-1-5-12(6)7(10(16)17)3-4-8(13)14;;/h23,25-27H,5-22H2,1-4H3,(H2,38,50)(H,39,52)(H,40,53)(H,41,54)(H,42,55)(H,43,51);6-7H,1-5H2,(H2,11,15)(H,13,14)(H,16,17);2*1H/t23?,25?,26-,27?;6-,7?;;/m00../s1
InChIKeySTJWLYZAEILLBV-JXPXUZMYSA-N
MW1090.19 g/mol
LogP-4.22
Rot. Bonds39

About N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen

N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen (PubChem CID 165071029) has the molecular formula C47H79N9O20 and a molecular weight of 1090.19 g/mol. Its IUPAC name is N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen.

Molecular Properties

Compound NameN-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen
PubChem CID165071029
Molecular FormulaC47H79N9O20
Molecular Weight1090.19 g/mol
Exact Mass1089.54
IUPAC NameN-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen
SMILESCOCCNC(=O)C(=O)CCC(CC(=O)CCC(C(=O)NC(CCC(=O)C(=O)NCCOC)C(=O)C(=O)NCCOC)N1CCC[C@H]1C(N)=O)C(=O)C(=O)NCCOC.NC(=O)[C@@H]1CCCN1C(CCC(=O)O)C(=O)O.[H][H].[H][H]
InChIInChI=1S/C37H59N7O15.C10H16N2O5.2H2/c1-56-18-13-39-34(52)28(46)11-7-23(30(48)36(54)41-15-20-58-3)22-24(45)8-10-27(44-17-5-6-26(44)32(38)50)33(51)43-25(31(49)37(55)42-16-21-59-4)9-12-29(47)35(53)40-14-19-57-2;11-9(15)6-2-1-5-12(6)7(10(16)17)3-4-8(13)14;;/h23,25-27H,5-22H2,1-4H3,(H2,38,50)(H,39,52)(H,40,53)(H,41,54)(H,42,55)(H,43,51);6-7H,1-5H2,(H2,11,15)(H,13,14)(H,16,17);2*1H/t23?,25?,26-,27?;6-,7?;;/m00../s1
InChIKeySTJWLYZAEILLBV-JXPXUZMYSA-N
XLogP-4.22
TPSA435.03 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.19
LogP ≤ 5-4.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen with MolForge

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Related Compounds

1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 140608873
2-(2-methylpyrrolidin-1-yl)pentanedioic acid
CID 79680347
(2R)-5-amino-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107830441
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23521093
(2S)-1-[4,5-dioxo-5-(4-oxopentylamino)pentyl]pyrrolidine-2-carboxamide
CID 160509958
methyl 3-(2-carbamoylpyrrolidin-1-yl)butanoate
CID 43537409
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-[(3-ethoxy-3-oxopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 59992827
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 63760320
(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid
CID 81089262
18-[[1-carboxy-4-(2-methoxyethylamino)-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59576346
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18238234

Frequently Asked Questions

What is the IUPAC name of N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen?
The IUPAC name of N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen (CID 165071029) is N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen.
What is the SMILES notation for N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen?
The canonical SMILES for N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen is COCCNC(=O)C(=O)CCC(CC(=O)CCC(C(=O)NC(CCC(=O)C(=O)NCCOC)C(=O)C(=O)NCCOC)N1CCC[C@H]1C(N)=O)C(=O)C(=O)NCCOC.NC(=O)[C@@H]1CCCN1C(CCC(=O)O)C(=O)O.[H][H].[H][H].
What is the InChIKey of N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen?
The InChIKey is STJWLYZAEILLBV-JXPXUZMYSA-N. The full InChI is InChI=1S/C37H59N7O15.C10H16N2O5.2H2/c1-56-18-13-39-34(52)28(46)11-7-23(30(48)36(54)41-15-20-58-3)22-24(45)8-10-27(44-17-5-6-26(44)32(38)50)33(51)43-25(31(49)37(55)42-16-21-59-4)9-12-29(47)35(53)40-14-19-57-2;11-9(15)6-2-1-5-12(6)7(10(16)17)3-4-8(13)14;;/h23,25-27H,5-22H2,1-4H3,(H2,38,50)(H,39,52)(H,40,53)(H,41,54)(H,42,55)(H,43,51);6-7H,1-5H2,(H2,11,15)(H,13,14)(H,16,17);2*1H/t23?,25?,26-,27?;6-,7?;;/m00../s1.
What are the key properties of N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen?
N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen has a molecular weight of 1090.19 g/mol, XLogP of -4.22, 39 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen is sourced from PubChem (CID 165071029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).