(3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide

C18H29N5O2S — CID 72909959

IUPAC(3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide
SMILESCCN(CC)C(=O)N1C[C@H](NC(=O)CCc2csc(N)n2)[C@@H](C2CC2)C1
InChIInChI=1S/C18H29N5O2S/c1-3-22(4-2)18(25)23-9-14(12-5-6-12)15(10-23)21-16(24)8-7-13-11-26-17(19)20-13/h11-12,14-15H,3-10H2,1-2H3,(H2,19,20)(H,21,24)/t14-,15+/m1/s1
InChIKeyTZHXQHQCYVAEIF-CABCVRRESA-N
MW379.53 g/mol
LogP1.95
Rot. Bonds7

About (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide

(3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide (PubChem CID 72909959) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide
PubChem CID72909959
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name(3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide
SMILESCCN(CC)C(=O)N1C[C@H](NC(=O)CCc2csc(N)n2)[C@@H](C2CC2)C1
InChIInChI=1S/C18H29N5O2S/c1-3-22(4-2)18(25)23-9-14(12-5-6-12)15(10-23)21-16(24)8-7-13-11-26-17(19)20-13/h11-12,14-15H,3-10H2,1-2H3,(H2,19,20)(H,21,24)/t14-,15+/m1/s1
InChIKeyTZHXQHQCYVAEIF-CABCVRRESA-N
XLogP1.95
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide (CID 72909959) is (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide is CCN(CC)C(=O)N1C[C@H](NC(=O)CCc2csc(N)n2)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide?
The InChIKey is TZHXQHQCYVAEIF-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-3-22(4-2)18(25)23-9-14(12-5-6-12)15(10-23)21-16(24)8-7-13-11-26-17(19)20-13/h11-12,14-15H,3-10H2,1-2H3,(H2,19,20)(H,21,24)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide?
(3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoylamino]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 72909959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).