2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid

C28H37N5O9 — CID 155286808

IUPAC2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid
SMILESCOC(=O)N(CC(=O)O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C28H37N5O9/c1-17(2)25(31-21(34)8-6-5-7-15-32-22(35)13-14-23(32)36)27(40)29-18(3)26(39)30-19-9-11-20(12-10-19)33(16-24(37)38)28(41)42-4/h9-14,17-18,25H,5-8,15-16H2,1-4H3,(H,29,40)(H,30,39)(H,31,34)(H,37,38)/t18-,25-/m0/s1
InChIKeyWFKHXGCSEXQTJP-BVZFJXPGSA-N
MW587.63 g/mol
LogP1.41
Rot. Bonds15

About 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid

2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid (PubChem CID 155286808) has the molecular formula C28H37N5O9 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid
PubChem CID155286808
Molecular FormulaC28H37N5O9
Molecular Weight587.63 g/mol
Exact Mass587.26
IUPAC Name2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid
SMILESCOC(=O)N(CC(=O)O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C28H37N5O9/c1-17(2)25(31-21(34)8-6-5-7-15-32-22(35)13-14-23(32)36)27(40)29-18(3)26(39)30-19-9-11-20(12-10-19)33(16-24(37)38)28(41)42-4/h9-14,17-18,25H,5-8,15-16H2,1-4H3,(H,29,40)(H,30,39)(H,31,34)(H,37,38)/t18-,25-/m0/s1
InChIKeyWFKHXGCSEXQTJP-BVZFJXPGSA-N
XLogP1.41
TPSA191.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[1-[4-(3,3-dimethylbut-1-en-2-yloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156868975
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]butan-2-yl]hexanamide
CID 178170144
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide;ethane;molecular hydrogen
CID 145323277
2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 177209449
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 156842069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid?
The IUPAC name of 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid (CID 155286808) is 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid is COC(=O)N(CC(=O)O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.
What is the InChIKey of 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid?
The InChIKey is WFKHXGCSEXQTJP-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H37N5O9/c1-17(2)25(31-21(34)8-6-5-7-15-32-22(35)13-14-23(32)36)27(40)29-18(3)26(39)30-19-9-11-20(12-10-19)33(16-24(37)38)28(41)42-4/h9-14,17-18,25H,5-8,15-16H2,1-4H3,(H,29,40)(H,30,39)(H,31,34)(H,37,38)/t18-,25-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid?
2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid has a molecular weight of 587.63 g/mol, XLogP of 1.41, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid is sourced from PubChem (CID 155286808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).