[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C23H37N5O6 — CID 42987795

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OC(C)C(=O)NC1CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H37N5O6/c1-4-6-8-14-27(19-20(24)28(13-7-5-2)23(33)26-22(19)32)17(29)11-12-18(30)34-15(3)21(31)25-16-9-10-16/h15-16H,4-14,24H2,1-3H3,(H,25,31)(H,26,32,33)
InChIKeyMEHAYHWSGGALTJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.43
Rot. Bonds14

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 42987795) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID42987795
Molecular FormulaC23H37N5O6
Molecular Weight479.58 g/mol
Exact Mass479.27
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OC(C)C(=O)NC1CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H37N5O6/c1-4-6-8-14-27(19-20(24)28(13-7-5-2)23(33)26-22(19)32)17(29)11-12-18(30)34-15(3)21(31)25-16-9-10-16/h15-16H,4-14,24H2,1-3H3,(H,25,31)(H,26,32,33)
InChIKeyMEHAYHWSGGALTJ-UHFFFAOYSA-N
XLogP1.43
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 35539392
benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987801
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987782
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclopropyl-1-(2-methoxyethyl)thiourea
CID 9093449
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-cyclohexylpropanamide
CID 42999818
(4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24818095
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentylcyclopentanecarboxamide
CID 8838842
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987792
(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987784
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-pentylpropanamide
CID 30971314

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 42987795) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OC(C)C(=O)NC1CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is MEHAYHWSGGALTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-4-6-8-14-27(19-20(24)28(13-7-5-2)23(33)26-22(19)32)17(29)11-12-18(30)34-15(3)21(31)25-16-9-10-16/h15-16H,4-14,24H2,1-3H3,(H,25,31)(H,26,32,33).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 479.58 g/mol, XLogP of 1.43, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 42987795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).