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

C18H31N5O4 — CID 11865820

IUPAC(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C18H31N5O4/c1-6-8-20-17(27)21-12-7-9-23(14(25)10-18(2,3)4)15(12)16(26)22(5)11-13(19)24/h6,12,15H,1,7-11H2,2-5H3,(H2,19,24)(H2,20,21,27)/t12-,15-/m0/s1
InChIKeyTTWMBHFDTFHFAF-WFASDCNBSA-N
MW381.48 g/mol
LogP-0.18
Rot. Bonds7

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

(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 11865820) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID11865820
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Name(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C18H31N5O4/c1-6-8-20-17(27)21-12-7-9-23(14(25)10-18(2,3)4)15(12)16(26)22(5)11-13(19)24/h6,12,15H,1,7-11H2,2-5H3,(H2,19,24)(H2,20,21,27)/t12-,15-/m0/s1
InChIKeyTTWMBHFDTFHFAF-WFASDCNBSA-N
XLogP-0.18
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-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)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 11865820) is (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N(C)CC(N)=O.
What is the InChIKey of (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is TTWMBHFDTFHFAF-WFASDCNBSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-6-8-20-17(27)21-12-7-9-23(14(25)10-18(2,3)4)15(12)16(26)22(5)11-13(19)24/h6,12,15H,1,7-11H2,2-5H3,(H2,19,24)(H2,20,21,27)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of -0.18, 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)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).