(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

C19H24FN5O2S — CID 52919944

IUPAC(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C19H24FN5O2S/c1-25-8-2-3-16(25)18(27)24-15(9-12-4-6-13(20)7-5-12)17(26)22-10-14-11-23-19(21)28-14/h4-7,11,15-16H,2-3,8-10H2,1H3,(H2,21,23)(H,22,26)(H,24,27)/t15-,16+/m0/s1
InChIKeyAFZCQBHAEJFOCN-JKSUJKDBSA-N
MW405.50 g/mol
LogP1.30
Rot. Bonds7

About (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 52919944) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
PubChem CID52919944
Molecular FormulaC19H24FN5O2S
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C19H24FN5O2S/c1-25-8-2-3-16(25)18(27)24-15(9-12-4-6-13(20)7-5-12)17(26)22-10-14-11-23-19(21)28-14/h4-7,11,15-16H,2-3,8-10H2,1H3,(H2,21,23)(H,22,26)(H,24,27)/t15-,16+/m0/s1
InChIKeyAFZCQBHAEJFOCN-JKSUJKDBSA-N
XLogP1.30
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (CID 52919944) is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cnc(N)s1.
What is the InChIKey of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is AFZCQBHAEJFOCN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-25-8-2-3-16(25)18(27)24-15(9-12-4-6-13(20)7-5-12)17(26)22-10-14-11-23-19(21)28-14/h4-7,11,15-16H,2-3,8-10H2,1H3,(H2,21,23)(H,22,26)(H,24,27)/t15-,16+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 52919944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).