(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

C21H29N5O4S — CID 11865827

IUPAC(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)C=C(C)C)[C@@H]2C(=O)N(C)CC(N)=O)c1
InChIInChI=1S/C21H29N5O4S/c1-13(2)10-18(28)26-9-8-16(19(26)20(29)25(3)12-17(22)27)24-21(30)23-14-6-5-7-15(11-14)31-4/h5-7,10-11,16,19H,8-9,12H2,1-4H3,(H2,22,27)(H2,23,24,30)/t16-,19-/m0/s1
InChIKeyYCLUOCCLHMVLOQ-LPHOPBHVSA-N
MW447.56 g/mol
LogP1.41
Rot. Bonds7

About (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 11865827) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID11865827
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)N[C@H]2CCN(C(=O)C=C(C)C)[C@@H]2C(=O)N(C)CC(N)=O)c1
InChIInChI=1S/C21H29N5O4S/c1-13(2)10-18(28)26-9-8-16(19(26)20(29)25(3)12-17(22)27)24-21(30)23-14-6-5-7-15(11-14)31-4/h5-7,10-11,16,19H,8-9,12H2,1-4H3,(H2,22,27)(H2,23,24,30)/t16-,19-/m0/s1
InChIKeyYCLUOCCLHMVLOQ-LPHOPBHVSA-N
XLogP1.41
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 3854993
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 7128073
1-[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3-methylsulfanylphenyl)urea
CID 162807850
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 11882082
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882069
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3829234
(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882031
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
(2R,3S)-N-(2-amino-2-oxoethyl)-N-methyl-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 162805461

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 11865827) is (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)C=C(C)C)[C@@H]2C(=O)N(C)CC(N)=O)c1.
What is the InChIKey of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is YCLUOCCLHMVLOQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-13(2)10-18(28)26-9-8-16(19(26)20(29)25(3)12-17(22)27)24-21(30)23-14-6-5-7-15(11-14)31-4/h5-7,10-11,16,19H,8-9,12H2,1-4H3,(H2,22,27)(H2,23,24,30)/t16-,19-/m0/s1.
What are the key properties of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).