5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C43H70N10O22 — CID 123661792

IUPAC5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCCNC(CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)CCC(NC(=O)CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)NC(C(N)=O)C(C)O
InChIInChI=1S/C43H70N10O22/c1-3-45-22(37(66)53-35(21(2)56)36(44)65)7-4-5-18-46-29(57)14-10-24(41(70)71)48-31(59)16-12-26(43(74)75)51-40(69)28(20-55)52-38(67)23(13-17-34(63)64)50-39(68)27(19-54)49-32(60)15-11-25(42(72)73)47-30(58)8-6-9-33(61)62/h21-28,35,45,54-56H,3-20H2,1-2H3,(H2,44,65)(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,50,68)(H,51,69)(H,52,67)(H,53,66)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H,74,75)
InChIKeyMCRSDXRECHWJHN-UHFFFAOYSA-N
MW1079.08 g/mol
LogP-6.79
Rot. Bonds41

About 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 123661792) has the molecular formula C43H70N10O22 and a molecular weight of 1079.08 g/mol. Its IUPAC name is 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID123661792
Molecular FormulaC43H70N10O22
Molecular Weight1079.08 g/mol
Exact Mass1078.47
IUPAC Name5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCCNC(CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)CCC(NC(=O)CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)NC(C(N)=O)C(C)O
InChIInChI=1S/C43H70N10O22/c1-3-45-22(37(66)53-35(21(2)56)36(44)65)7-4-5-18-46-29(57)14-10-24(41(70)71)48-31(59)16-12-26(43(74)75)51-40(69)28(20-55)52-38(67)23(13-17-34(63)64)50-39(68)27(19-54)49-32(60)15-11-25(42(72)73)47-30(58)8-6-9-33(61)62/h21-28,35,45,54-56H,3-20H2,1-2H3,(H2,44,65)(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,50,68)(H,51,69)(H,52,67)(H,53,66)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H,74,75)
InChIKeyMCRSDXRECHWJHN-UHFFFAOYSA-N
XLogP-6.79
TPSA535.11 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.08
LogP ≤ 5-6.79
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 146575847
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 121488097
18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid
CID 146406462
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 10129632
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 175889066
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 123661792) is 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is CCNC(CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)CCC(NC(=O)CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)NC(C(N)=O)C(C)O.
What is the InChIKey of 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is MCRSDXRECHWJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N10O22/c1-3-45-22(37(66)53-35(21(2)56)36(44)65)7-4-5-18-46-29(57)14-10-24(41(70)71)48-31(59)16-12-26(43(74)75)51-40(69)28(20-55)52-38(67)23(13-17-34(63)64)50-39(68)27(19-54)49-32(60)15-11-25(42(72)73)47-30(58)8-6-9-33(61)62/h21-28,35,45,54-56H,3-20H2,1-2H3,(H2,44,65)(H,46,57)(H,47,58)(H,48,59)(H,49,60)(H,50,68)(H,51,69)(H,52,67)(H,53,66)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H,74,75).
What are the key properties of 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1079.08 g/mol, XLogP of -6.79, 41 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123661792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).