4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid

C50H78N9O15S+ — CID 176995441

IUPAC4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)CCCCCN1C(=O)CC(SCC(NC(O)C(CC(=O)O)NC(=O)C(CCCCN)[N+]2(C)C=C(O)CC(NC)C2O)C(=O)O)C1=O)C(=O)N1CCCC1C(=O)Nc1ccc(COC(C)=O)cc1
InChIInChI=1S/C50H77N9O15S/c1-6-29(2)43(48(70)57-22-12-13-37(57)45(67)53-32-18-16-31(17-19-32)27-74-30(3)60)56-40(62)15-8-7-11-21-58-41(63)25-39(47(58)69)75-28-36(50(72)73)55-44(66)34(24-42(64)65)54-46(68)38(14-9-10-20-51)59(5)26-33(61)23-35(52-4)49(59)71/h16-19,26,29,34-39,43-44,49,52,55,66,71H,6-15,20-25,27-28,51H2,1-5H3,(H5-,53,54,56,61,62,64,65,67,68,72,73)/p+1
InChIKeyMSSMFWCCUFYQAL-UHFFFAOYSA-O
MW1077.29 g/mol
LogP0.61
Rot. Bonds31

About 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid

4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid (PubChem CID 176995441) has the molecular formula C50H78N9O15S+ and a molecular weight of 1077.29 g/mol. Its IUPAC name is 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid
PubChem CID176995441
Molecular FormulaC50H78N9O15S+
Molecular Weight1077.29 g/mol
Exact Mass1076.53
IUPAC Name4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)CCCCCN1C(=O)CC(SCC(NC(O)C(CC(=O)O)NC(=O)C(CCCCN)[N+]2(C)C=C(O)CC(NC)C2O)C(=O)O)C1=O)C(=O)N1CCCC1C(=O)Nc1ccc(COC(C)=O)cc1
InChIInChI=1S/C50H77N9O15S/c1-6-29(2)43(48(70)57-22-12-13-37(57)45(67)53-32-18-16-31(17-19-32)27-74-30(3)60)56-40(62)15-8-7-11-21-58-41(63)25-39(47(58)69)75-28-36(50(72)73)55-44(66)34(24-42(64)65)54-46(68)38(14-9-10-20-51)59(5)26-33(61)23-35(52-4)49(59)71/h16-19,26,29,34-39,43-44,49,52,55,66,71H,6-15,20-25,27-28,51H2,1-5H3,(H5-,53,54,56,61,62,64,65,67,68,72,73)/p+1
InChIKeyMSSMFWCCUFYQAL-UHFFFAOYSA-O
XLogP0.61
TPSA356.66 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.29
LogP ≤ 50.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 165140826
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145156550
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 122551507
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 24797448
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171833843
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 134825099
2-[[1-[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22697273
2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18303788
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 50938652
acetic acid;(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 155977608
(4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 167097633

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid (CID 176995441) is 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid is CCC(C)C(NC(=O)CCCCCN1C(=O)CC(SCC(NC(O)C(CC(=O)O)NC(=O)C(CCCCN)[N+]2(C)C=C(O)CC(NC)C2O)C(=O)O)C1=O)C(=O)N1CCCC1C(=O)Nc1ccc(COC(C)=O)cc1.
What is the InChIKey of 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is MSSMFWCCUFYQAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H77N9O15S/c1-6-29(2)43(48(70)57-22-12-13-37(57)45(67)53-32-18-16-31(17-19-32)27-74-30(3)60)56-40(62)15-8-7-11-21-58-41(63)25-39(47(58)69)75-28-36(50(72)73)55-44(66)34(24-42(64)65)54-46(68)38(14-9-10-20-51)59(5)26-33(61)23-35(52-4)49(59)71/h16-19,26,29,34-39,43-44,49,52,55,66,71H,6-15,20-25,27-28,51H2,1-5H3,(H5-,53,54,56,61,62,64,65,67,68,72,73)/p+1.
What are the key properties of 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid?
4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 1077.29 g/mol, XLogP of 0.61, 31 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[6-[[1-[2-[[4-(acetyloxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-[[6-amino-2-[2,5-dihydroxy-1-methyl-3-(methylamino)-3,4-dihydro-2H-pyridin-1-ium-1-yl]hexanoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 176995441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).