(2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C23H39N5O3 — CID 174010472

IUPAC(2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N1CC(C2CC2)N1)C(C)(C)C)=C(C)N
InChIInChI=1S/C23H39N5O3/c1-6-19(29)16(14(2)24)12-25-21(30)18-8-7-11-27(18)22(31)20(23(3,4)5)28-13-17(26-28)15-9-10-15/h15,17-18,20,26H,6-13,24H2,1-5H3,(H,25,30)/t17?,18-,20+/m0/s1
InChIKeyJFDZFZFCXYZSGR-AQCCAAQSSA-N
MW433.60 g/mol
LogP1.32
Rot. Bonds8

About (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 174010472) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID174010472
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Name(2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N1CC(C2CC2)N1)C(C)(C)C)=C(C)N
InChIInChI=1S/C23H39N5O3/c1-6-19(29)16(14(2)24)12-25-21(30)18-8-7-11-27(18)22(31)20(23(3,4)5)28-13-17(26-28)15-9-10-15/h15,17-18,20,26H,6-13,24H2,1-5H3,(H,25,30)/t17?,18-,20+/m0/s1
InChIKeyJFDZFZFCXYZSGR-AQCCAAQSSA-N
XLogP1.32
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 174010472) is (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCC(=O)C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N1CC(C2CC2)N1)C(C)(C)C)=C(C)N.
What is the InChIKey of (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JFDZFZFCXYZSGR-AQCCAAQSSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-6-19(29)16(14(2)24)12-25-21(30)18-8-7-11-27(18)22(31)20(23(3,4)5)28-13-17(26-28)15-9-10-15/h15,17-18,20,26H,6-13,24H2,1-5H3,(H,25,30)/t17?,18-,20+/m0/s1.
What are the key properties of (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1-aminoethylidene)-3-oxopentyl]-1-[(2S)-2-(3-cyclopropyldiazetidin-1-yl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174010472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).