(2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C58H98N8O12 — CID 130235665

IUPAC(2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)NC(C)C(=O)C(=O)NC)C(C)OCCCC)C(C)OCCCC
InChIInChI=1S/C58H98N8O12/c1-12-16-20-21-22-23-24-27-48(67)62-45(36-38(5)6)54(71)65-50(42(10)77-34-18-14-3)58(75)66-32-25-26-47(66)55(72)64-49(41(9)76-33-17-13-2)56(73)61-40(8)52(69)63-46(53(70)60-39(7)51(68)57(74)59-11)37-43-28-30-44(31-29-43)78-35-19-15-4/h28-31,38-42,45-47,49-50H,12-27,32-37H2,1-11H3,(H,59,74)(H,60,70)(H,61,73)(H,62,67)(H,63,69)(H,64,72)(H,65,71)/t39?,40-,41?,42?,45-,46-,47+,49-,50-/m0/s1
InChIKeyFAVNNOQYEAMBFT-ILWUDTFHSA-N
MW1099.47 g/mol
LogP5.26
Rot. Bonds40

About (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 130235665) has the molecular formula C58H98N8O12 and a molecular weight of 1099.47 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID130235665
Molecular FormulaC58H98N8O12
Molecular Weight1099.47 g/mol
Exact Mass1098.73
IUPAC Name(2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)NC(C)C(=O)C(=O)NC)C(C)OCCCC)C(C)OCCCC
InChIInChI=1S/C58H98N8O12/c1-12-16-20-21-22-23-24-27-48(67)62-45(36-38(5)6)54(71)65-50(42(10)77-34-18-14-3)58(75)66-32-25-26-47(66)55(72)64-49(41(9)76-33-17-13-2)56(73)61-40(8)52(69)63-46(53(70)60-39(7)51(68)57(74)59-11)37-43-28-30-44(31-29-43)78-35-19-15-4/h28-31,38-42,45-47,49-50H,12-27,32-37H2,1-11H3,(H,59,74)(H,60,70)(H,61,73)(H,62,67)(H,63,69)(H,64,72)(H,65,71)/t39?,40-,41?,42?,45-,46-,47+,49-,50-/m0/s1
InChIKeyFAVNNOQYEAMBFT-ILWUDTFHSA-N
XLogP5.26
TPSA268.77 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.47
LogP ≤ 55.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 78162361
(2S)-2-[[2-[[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]butanedioic acid
CID 11062101
(2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 159164871
(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71731836
(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-1-[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-N-(2-oxoethyl)butanediamide
CID 130468859
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 118715472
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 10214063
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 71498231
N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 71343719
(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid
CID 175705973
methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 635800
(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170136284

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 130235665) is (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)NC(C)C(=O)C(=O)NC)C(C)OCCCC)C(C)OCCCC.
What is the InChIKey of (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FAVNNOQYEAMBFT-ILWUDTFHSA-N. The full InChI is InChI=1S/C58H98N8O12/c1-12-16-20-21-22-23-24-27-48(67)62-45(36-38(5)6)54(71)65-50(42(10)77-34-18-14-3)58(75)66-32-25-26-47(66)55(72)64-49(41(9)76-33-17-13-2)56(73)61-40(8)52(69)63-46(53(70)60-39(7)51(68)57(74)59-11)37-43-28-30-44(31-29-43)78-35-19-15-4/h28-31,38-42,45-47,49-50H,12-27,32-37H2,1-11H3,(H,59,74)(H,60,70)(H,61,73)(H,62,67)(H,63,69)(H,64,72)(H,65,71)/t39?,40-,41?,42?,45-,46-,47+,49-,50-/m0/s1.
What are the key properties of (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1099.47 g/mol, XLogP of 5.26, 40 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130235665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).