(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C17H27N5O4 — CID 11865821

IUPAC(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C17H27N5O4/c1-5-7-19-17(26)20-12-6-8-22(14(24)9-11(2)3)15(12)16(25)21(4)10-13(18)23/h5,9,12,15H,1,6-8,10H2,2-4H3,(H2,18,23)(H2,19,20,26)/t12-,15-/m0/s1
InChIKeyOYVNRQCLQYRVMK-WFASDCNBSA-N
MW365.43 g/mol
LogP-0.65
Rot. Bonds7

About (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 11865821) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID11865821
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C17H27N5O4/c1-5-7-19-17(26)20-12-6-8-22(14(24)9-11(2)3)15(12)16(25)21(4)10-13(18)23/h5,9,12,15H,1,6-8,10H2,2-4H3,(H2,18,23)(H2,19,20,26)/t12-,15-/m0/s1
InChIKeyOYVNRQCLQYRVMK-WFASDCNBSA-N
XLogP-0.65
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 11865821) is (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N(C)CC(N)=O.
What is the InChIKey of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is OYVNRQCLQYRVMK-WFASDCNBSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-5-7-19-17(26)20-12-6-8-22(14(24)9-11(2)3)15(12)16(25)21(4)10-13(18)23/h5,9,12,15H,1,6-8,10H2,2-4H3,(H2,18,23)(H2,19,20,26)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 365.43 g/mol, XLogP of -0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).