6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid

C48H78N8O23 — CID 170232413

IUPAC6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid
SMILESC=C(O)CN(CC=O)C(CCCCNC(=O)CCOCC(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)N=O)NC(=O)CCC)C(=O)O
InChIInChI=1S/C48H78N8O23/c1-3-10-40(62)52-48(30-77-22-14-37(59)49-17-7-4-11-34(45(70)71)54(20-21-57)25-33(2)58,32-79-24-16-39(61)51-19-9-6-13-36(47(74)75)56(28-43(66)67)29-44(68)69)31-78-23-15-38(60)50-18-8-5-12-35(46(72)73)55(27-42(64)65)26-41(63)53-76/h21,34-36,58H,2-20,22-32H2,1H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)
InChIKeyMVMHSKNJAIIQGK-UHFFFAOYSA-N
MW1135.18 g/mol
LogP-1.20
Rot. Bonds51

About 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid

6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid (PubChem CID 170232413) has the molecular formula C48H78N8O23 and a molecular weight of 1135.18 g/mol. Its IUPAC name is 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid
PubChem CID170232413
Molecular FormulaC48H78N8O23
Molecular Weight1135.18 g/mol
Exact Mass1134.52
IUPAC Name6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid
SMILESC=C(O)CN(CC=O)C(CCCCNC(=O)CCOCC(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)N=O)NC(=O)CCC)C(=O)O
InChIInChI=1S/C48H78N8O23/c1-3-10-40(62)52-48(30-77-22-14-37(59)49-17-7-4-11-34(45(70)71)54(20-21-57)25-33(2)58,32-79-24-16-39(61)51-19-9-6-13-36(47(74)75)56(28-43(66)67)29-44(68)69)31-78-23-15-38(60)50-18-8-5-12-35(46(72)73)55(27-42(64)65)26-41(63)53-76/h21,34-36,58H,2-20,22-32H2,1H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)
InChIKeyMVMHSKNJAIIQGK-UHFFFAOYSA-N
XLogP-1.20
TPSA461.41 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds51
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.18
LogP ≤ 5-1.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid with MolForge

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Related Compounds

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CID 162137094
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
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(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide
CID 134260809
2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
CID 58939457
2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid
CID 89247399
6-azido-N-[1,3-bis[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]hexanamide
CID 157098712
12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
CID 90058979
N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide
CID 118494345
butyl 5-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 129026969
4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide
CID 142559551

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid?
The IUPAC name of 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid (CID 170232413) is 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid.
What is the SMILES notation for 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid?
The canonical SMILES for 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid is C=C(O)CN(CC=O)C(CCCCNC(=O)CCOCC(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)N=O)NC(=O)CCC)C(=O)O.
What is the InChIKey of 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid?
The InChIKey is MVMHSKNJAIIQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N8O23/c1-3-10-40(62)52-48(30-77-22-14-37(59)49-17-7-4-11-34(45(70)71)54(20-21-57)25-33(2)58,32-79-24-16-39(61)51-19-9-6-13-36(47(74)75)56(28-43(66)67)29-44(68)69)31-78-23-15-38(60)50-18-8-5-12-35(46(72)73)55(27-42(64)65)26-41(63)53-76/h21,34-36,58H,2-20,22-32H2,1H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75).
What are the key properties of 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid?
6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid has a molecular weight of 1135.18 g/mol, XLogP of -1.20, 51 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid is sourced from PubChem (CID 170232413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).