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

C21H31N5O5S — CID 3679086

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)NC2CC(C(=O)NC(C(N)=O)C(C)C)N(C(=O)CSC)C2)cc1
InChIInChI=1S/C21H31N5O5S/c1-12(2)18(19(22)28)25-20(29)16-9-14(10-26(16)17(27)11-32-4)24-21(30)23-13-5-7-15(31-3)8-6-13/h5-8,12,14,16,18H,9-11H2,1-4H3,(H2,22,28)(H,25,29)(H2,23,24,30)
InChIKeyBVHLUVQPDIJXIA-UHFFFAOYSA-N
MW465.58 g/mol
LogP0.78
Rot. Bonds9

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

N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 3679086) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID3679086
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)NC2CC(C(=O)NC(C(N)=O)C(C)C)N(C(=O)CSC)C2)cc1
InChIInChI=1S/C21H31N5O5S/c1-12(2)18(19(22)28)25-20(29)16-9-14(10-26(16)17(27)11-32-4)24-21(30)23-13-5-7-15(31-3)8-6-13/h5-8,12,14,16,18H,9-11H2,1-4H3,(H2,22,28)(H,25,29)(H2,23,24,30)
InChIKeyBVHLUVQPDIJXIA-UHFFFAOYSA-N
XLogP0.78
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
CID 3831406
methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 7049404
(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,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882014
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3837448
(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
(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
CID 11882021
N-[1-[4-(cyclopropylcarbamoylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55531749
methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 7127923
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide
CID 3354734
methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 3814272
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (CID 3679086) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)NC2CC(C(=O)NC(C(N)=O)C(C)C)N(C(=O)CSC)C2)cc1.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is BVHLUVQPDIJXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-12(2)18(19(22)28)25-20(29)16-9-14(10-26(16)17(27)11-32-4)24-21(30)23-13-5-7-15(31-3)8-6-13/h5-8,12,14,16,18H,9-11H2,1-4H3,(H2,22,28)(H,25,29)(H2,23,24,30).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 0.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3679086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).