N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

C17H29N5O4 — CID 3719527

IUPACN-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1CC(NC(=O)NC(C)C)CC1C(=O)N(C)CC(N)=O
InChIInChI=1S/C17H29N5O4/c1-10(2)6-15(24)22-8-12(20-17(26)19-11(3)4)7-13(22)16(25)21(5)9-14(18)23/h6,11-13H,7-9H2,1-5H3,(H2,18,23)(H2,19,20,26)
InChIKeyVNXAONULKBCEKF-UHFFFAOYSA-N
MW367.45 g/mol
LogP-0.43
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3719527) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID3719527
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC NameN-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1CC(NC(=O)NC(C)C)CC1C(=O)N(C)CC(N)=O
InChIInChI=1S/C17H29N5O4/c1-10(2)6-15(24)22-8-12(20-17(26)19-11(3)4)7-13(22)16(25)21(5)9-14(18)23/h6,11-13H,7-9H2,1-5H3,(H2,18,23)(H2,19,20,26)
InChIKeyVNXAONULKBCEKF-UHFFFAOYSA-N
XLogP-0.43
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3719527) is N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CC(C)=CC(=O)N1CC(NC(=O)NC(C)C)CC1C(=O)N(C)CC(N)=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is VNXAONULKBCEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-10(2)6-15(24)22-8-12(20-17(26)19-11(3)4)7-13(22)16(25)21(5)9-14(18)23/h6,11-13H,7-9H2,1-5H3,(H2,18,23)(H2,19,20,26).
What are the key properties of N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3719527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).