N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

C23H33N5O5 — CID 3831406

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)NC2CC(C(=O)NC(C(N)=O)C(C)C)N(C(=O)C=C(C)C)C2)cc1
InChIInChI=1S/C23H33N5O5/c1-13(2)10-19(29)28-12-16(11-18(28)22(31)27-20(14(3)4)21(24)30)26-23(32)25-15-6-8-17(33-5)9-7-15/h6-10,14,16,18,20H,11-12H2,1-5H3,(H2,24,30)(H,27,31)(H2,25,26,32)
InChIKeyRSRVIXSQLLTTPJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.38
Rot. Bonds8

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (PubChem CID 3831406) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
PubChem CID3831406
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)NC2CC(C(=O)NC(C(N)=O)C(C)C)N(C(=O)C=C(C)C)C2)cc1
InChIInChI=1S/C23H33N5O5/c1-13(2)10-19(29)28-12-16(11-18(28)22(31)27-20(14(3)4)21(24)30)26-23(32)25-15-6-8-17(33-5)9-7-15/h6-10,14,16,18,20H,11-12H2,1-5H3,(H2,24,30)(H,27,31)(H2,25,26,32)
InChIKeyRSRVIXSQLLTTPJ-UHFFFAOYSA-N
XLogP1.38
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 3679086
(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882034
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 162812688
N-[4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7545434
N-[1-[4-(cyclopropylcarbamoylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55531749
(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3,3-dimethylbutanoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865806
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456
1-(4-methoxyphenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513873
methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 7049404
1-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564279
1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
1-(4-methoxyphenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513465

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (CID 3831406) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)NC2CC(C(=O)NC(C(N)=O)C(C)C)N(C(=O)C=C(C)C)C2)cc1.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
The InChIKey is RSRVIXSQLLTTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-13(2)10-19(29)28-12-16(11-18(28)22(31)27-20(14(3)4)21(24)30)26-23(32)25-15-6-8-17(33-5)9-7-15/h6-10,14,16,18,20H,11-12H2,1-5H3,(H2,24,30)(H,27,31)(H2,25,26,32).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3831406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).