methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate

C23H42N4O5 — CID 90725969

IUPACmethyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate
SMILESCCC(C)Nc1cc(O)n(CC(C)CCCNC(=O)CC(NC(C)CC)C(=O)OC)c1O
InChIInChI=1S/C23H42N4O5/c1-7-16(4)25-18-13-21(29)27(22(18)30)14-15(3)10-9-11-24-20(28)12-19(23(31)32-6)26-17(5)8-2/h13,15-17,19,25-26,29-30H,7-12,14H2,1-6H3,(H,24,28)
InChIKeyKGUWLHRNCMDXTN-UHFFFAOYSA-N
MW454.61 g/mol
LogP2.96
Rot. Bonds15

About methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate

methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate (PubChem CID 90725969) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate
PubChem CID90725969
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC Namemethyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate
SMILESCCC(C)Nc1cc(O)n(CC(C)CCCNC(=O)CC(NC(C)CC)C(=O)OC)c1O
InChIInChI=1S/C23H42N4O5/c1-7-16(4)25-18-13-21(29)27(22(18)30)14-15(3)10-9-11-24-20(28)12-19(23(31)32-6)26-17(5)8-2/h13,15-17,19,25-26,29-30H,7-12,14H2,1-6H3,(H,24,28)
InChIKeyKGUWLHRNCMDXTN-UHFFFAOYSA-N
XLogP2.96
TPSA124.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 53755858
(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54460483
2-[4-(1-Carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid
CID 90801671
N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide
CID 91211338
N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-N'-(2-hydroxyethyl)-2-methylbutanediamide
CID 91445769
3-[[3-[(2,5-Dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium
CID 91459227
5-[[1-[3-[2-[2-[3-[3-(3-Amino-2,5-dihydroxypyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 124018071
2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride
CID 174674787
2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride
CID 175264541
2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid
CID 174674788
2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid
CID 175264542

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate (CID 90725969) is methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate is CCC(C)Nc1cc(O)n(CC(C)CCCNC(=O)CC(NC(C)CC)C(=O)OC)c1O.
What is the InChIKey of methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate?
The InChIKey is KGUWLHRNCMDXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O5/c1-7-16(4)25-18-13-21(29)27(22(18)30)14-15(3)10-9-11-24-20(28)12-19(23(31)32-6)26-17(5)8-2/h13,15-17,19,25-26,29-30H,7-12,14H2,1-6H3,(H,24,28).
What are the key properties of methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate?
methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate has a molecular weight of 454.61 g/mol, XLogP of 2.96, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate is sourced from PubChem (CID 90725969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).