7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid

C47H78N6O20 — CID 161307094

IUPAC7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid
SMILESNC(=O)CCCCCCCCCCNC(=O)C(CCCCNC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)CCC(=O)O)NC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)CCC(=O)O
InChIInChI=1S/C47H78N6O20/c48-38(56)16-7-5-3-1-2-4-6-9-22-50-47(69)33(51-42(60)32-73-28-26-71-24-12-15-37(55)35(30-46(67)68)53-40(58)18-20-44(63)64)13-8-10-21-49-41(59)31-72-27-25-70-23-11-14-36(54)34(29-45(65)66)52-39(57)17-19-43(61)62/h33-35H,1-32H2,(H2,48,56)(H,49,59)(H,50,69)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyUARAOKXGUFUWMM-UHFFFAOYSA-N
MW1047.16 g/mol
LogP0.28
Rot. Bonds50

About 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid

7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid (PubChem CID 161307094) has the molecular formula C47H78N6O20 and a molecular weight of 1047.16 g/mol. Its IUPAC name is 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid.

Molecular Properties

Compound Name7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid
PubChem CID161307094
Molecular FormulaC47H78N6O20
Molecular Weight1047.16 g/mol
Exact Mass1046.53
IUPAC Name7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid
SMILESNC(=O)CCCCCCCCCCNC(=O)C(CCCCNC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)CCC(=O)O)NC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)CCC(=O)O
InChIInChI=1S/C47H78N6O20/c48-38(56)16-7-5-3-1-2-4-6-9-22-50-47(69)33(51-42(60)32-73-28-26-71-24-12-15-37(55)35(30-46(67)68)53-40(58)18-20-44(63)64)13-8-10-21-49-41(59)31-72-27-25-70-23-11-14-36(54)34(29-45(65)66)52-39(57)17-19-43(61)62/h33-35H,1-32H2,(H2,48,56)(H,49,59)(H,50,69)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyUARAOKXGUFUWMM-UHFFFAOYSA-N
XLogP0.28
TPSA408.85 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds50
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.16
LogP ≤ 50.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid with MolForge

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Related Compounds

11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 171747730
11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174271229
6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid
CID 162182268
11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174154873
18-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118610094
18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154954207
11-[[(2S)-5-amino-2-[[2-[2-[2-[[(2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]undecanoic acid
CID 174154874
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 158898054
N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 90943673
18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123632372
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-6-methoxy-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171750582

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid?
The IUPAC name of 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid (CID 161307094) is 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid.
What is the SMILES notation for 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid?
The canonical SMILES for 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid is NC(=O)CCCCCCCCCCNC(=O)C(CCCCNC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)CCC(=O)O)NC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)CCC(=O)O.
What is the InChIKey of 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid?
The InChIKey is UARAOKXGUFUWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78N6O20/c48-38(56)16-7-5-3-1-2-4-6-9-22-50-47(69)33(51-42(60)32-73-28-26-71-24-12-15-37(55)35(30-46(67)68)53-40(58)18-20-44(63)64)13-8-10-21-49-41(59)31-72-27-25-70-23-11-14-36(54)34(29-45(65)66)52-39(57)17-19-43(61)62/h33-35H,1-32H2,(H2,48,56)(H,49,59)(H,50,69)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid?
7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid has a molecular weight of 1047.16 g/mol, XLogP of 0.28, 50 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid is sourced from PubChem (CID 161307094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).