4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C53H88N14O23 — CID 91573688

IUPAC4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(=O)NCCN(CCNC(C)(C)C(C)N=O)CCNC(C)(C)C(C)N=O
InChIInChI=1S/C53H88N14O23/c1-29(65-89)52(3,4)57-23-26-67(27-24-58-53(5,6)30(2)66-90)25-22-55-37(68)14-15-38(69)59-32(9-17-41(73)74)47(84)61-34(11-19-43(77)78)49(86)63-36(13-21-45(81)82)51(88)64-35(12-20-44(79)80)50(87)62-33(10-18-42(75)76)48(85)60-31(8-16-40(71)72)46(83)56-28-39(70)54-7/h29-36,57-58H,8-28H2,1-7H3,(H,54,70)(H,55,68)(H,56,83)(H,59,69)(H,60,85)(H,61,84)(H,62,87)(H,63,86)(H,64,88)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)
InChIKeyVXHPBCQYLXNRGL-UHFFFAOYSA-N
MW1289.36 g/mol
LogP-3.81
Rot. Bonds50

About 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91573688) has the molecular formula C53H88N14O23 and a molecular weight of 1289.36 g/mol. Its IUPAC name is 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID91573688
Molecular FormulaC53H88N14O23
Molecular Weight1289.36 g/mol
Exact Mass1288.61
IUPAC Name4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(=O)NCCN(CCNC(C)(C)C(C)N=O)CCNC(C)(C)C(C)N=O
InChIInChI=1S/C53H88N14O23/c1-29(65-89)52(3,4)57-23-26-67(27-24-58-53(5,6)30(2)66-90)25-22-55-37(68)14-15-38(69)59-32(9-17-41(73)74)47(84)61-34(11-19-43(77)78)49(86)63-36(13-21-45(81)82)51(88)64-35(12-20-44(79)80)50(87)62-33(10-18-42(75)76)48(85)60-31(8-16-40(71)72)46(83)56-28-39(70)54-7/h29-36,57-58H,8-28H2,1-7H3,(H,54,70)(H,55,68)(H,56,83)(H,59,69)(H,60,85)(H,61,84)(H,62,87)(H,63,86)(H,64,88)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)
InChIKeyVXHPBCQYLXNRGL-UHFFFAOYSA-N
XLogP-3.81
TPSA571.86 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.36
LogP ≤ 5-3.81
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1022

Analyze 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid
CID 90971469
5-[[1-[[3-(tert-butylamino)-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 174194150
4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265332
5-(2-hydroxyethylamino)-4-[[2-(methylamino)acetyl]amino]-5-oxopentanoic acid
CID 177369489
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[2-[[(2S)-3-carboxy-2-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 166711987
(4R)-5-(2-aminoethylamino)-5-oxo-4-(propanoylamino)pentanoic acid;ethane
CID 145215889
CID 162681398
CID 162681398
4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane
CID 157170840
(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 177034050
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
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 77068220
2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid
CID 163550021

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 91573688) is 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(=O)NCCN(CCNC(C)(C)C(C)N=O)CCNC(C)(C)C(C)N=O.
What is the InChIKey of 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is VXHPBCQYLXNRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H88N14O23/c1-29(65-89)52(3,4)57-23-26-67(27-24-58-53(5,6)30(2)66-90)25-22-55-37(68)14-15-38(69)59-32(9-17-41(73)74)47(84)61-34(11-19-43(77)78)49(86)63-36(13-21-45(81)82)51(88)64-35(12-20-44(79)80)50(87)62-33(10-18-42(75)76)48(85)60-31(8-16-40(71)72)46(83)56-28-39(70)54-7/h29-36,57-58H,8-28H2,1-7H3,(H,54,70)(H,55,68)(H,56,83)(H,59,69)(H,60,85)(H,61,84)(H,62,87)(H,63,86)(H,64,88)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82).
What are the key properties of 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1289.36 g/mol, XLogP of -3.81, 50 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91573688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).