N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide

C34H55N7O14 — CID 143241837

IUPACN-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide
SMILESCCC(C(=O)NC(C(=O)NC(CO)C(=O)N1CC(C)C(O)C1C(=O)NC(O)C(O)CC(N)C=O)C(O)Cc1ccc(O)cc1)N(CCO)C(=O)C(CO)NC
InChIInChI=1S/C34H55N7O14/c1-4-23(40(9-10-42)33(54)21(15-44)36-3)29(50)38-26(24(47)11-18-5-7-20(46)8-6-18)31(52)37-22(16-45)34(55)41-13-17(2)28(49)27(41)32(53)39-30(51)25(48)12-19(35)14-43/h5-8,14,17,19,21-28,30,36,42,44-49,51H,4,9-13,15-16,35H2,1-3H3,(H,37,52)(H,38,50)(H,39,53)
InChIKeyDXLITIDZNGOKBK-UHFFFAOYSA-N
MW785.85 g/mol
LogP-6.64
Rot. Bonds22

About N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide

N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143241837) has the molecular formula C34H55N7O14 and a molecular weight of 785.85 g/mol. Its IUPAC name is N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID143241837
Molecular FormulaC34H55N7O14
Molecular Weight785.85 g/mol
Exact Mass785.38
IUPAC NameN-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide
SMILESCCC(C(=O)NC(C(=O)NC(CO)C(=O)N1CC(C)C(O)C1C(=O)NC(O)C(O)CC(N)C=O)C(O)Cc1ccc(O)cc1)N(CCO)C(=O)C(CO)NC
InChIInChI=1S/C34H55N7O14/c1-4-23(40(9-10-42)33(54)21(15-44)36-3)29(50)38-26(24(47)11-18-5-7-20(46)8-6-18)31(52)37-22(16-45)34(55)41-13-17(2)28(49)27(41)32(53)39-30(51)25(48)12-19(35)14-43/h5-8,14,17,19,21-28,30,36,42,44-49,51H,4,9-13,15-16,35H2,1-3H3,(H,37,52)(H,38,50)(H,39,53)
InChIKeyDXLITIDZNGOKBK-UHFFFAOYSA-N
XLogP-6.64
TPSA344.88 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.85
LogP ≤ 5-6.64
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine
CID 145059754
[5-[4-[[5-amino-1-[2-[[1,2-dihydroxy-5-[(3-hydroxy-1-oxobutan-2-yl)amino]-4-(methylamino)-5-oxopentyl]carbamoyl]-3-hydroxy-4-methylpyrrolidin-1-yl]-3-hydroxy-1,5-dioxopentan-2-yl]amino]-1,2-dihydroxy-3-[(4-hydroxy-1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutyl]-2-hydroxyphenyl] hydrogen sulfate
CID 145059760
(3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide
CID 130315293
2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 146684929
(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 132850385
(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 155289232
(3S)-1-[2-[[(3R)-2-[[1-[(3R)-2-[[2-(10,12-dimethyltetradecanoylamino)acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxopentanoyl]-3-hydroxy-N-propylpyrrolidine-2-carboxamide;methanamine
CID 143909890
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19953917
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 134825684
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954270
1-[5-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 22257311
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238727

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide (CID 143241837) is N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide is CCC(C(=O)NC(C(=O)NC(CO)C(=O)N1CC(C)C(O)C1C(=O)NC(O)C(O)CC(N)C=O)C(O)Cc1ccc(O)cc1)N(CCO)C(=O)C(CO)NC.
What is the InChIKey of N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is DXLITIDZNGOKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N7O14/c1-4-23(40(9-10-42)33(54)21(15-44)36-3)29(50)38-26(24(47)11-18-5-7-20(46)8-6-18)31(52)37-22(16-45)34(55)41-13-17(2)28(49)27(41)32(53)39-30(51)25(48)12-19(35)14-43/h5-8,14,17,19,21-28,30,36,42,44-49,51H,4,9-13,15-16,35H2,1-3H3,(H,37,52)(H,38,50)(H,39,53).
What are the key properties of N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide?
N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 785.85 g/mol, XLogP of -6.64, 22 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1,2-dihydroxy-5-oxopentyl)-3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[2-[2-hydroxyethyl-[3-hydroxy-2-(methylamino)propanoyl]amino]butanoylamino]-4-(4-hydroxyphenyl)butanoyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143241837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).