(2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

About (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 98184230) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name	(2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
PubChem CID	98184230
Molecular Formula	C29H31F3N4O3
Molecular Weight	540.59 g/mol
Exact Mass	540.23
IUPAC Name	(2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
SMILES	C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC(C)(C)C)C2=O
InChI	InChI=1S/C29H31F3N4O3/c1-5-15-35-22-17-36(21(25(37)34-28(2,3)4)16-18-11-7-6-8-12-18)26(38)23(22)24(33-27(35)39)19-13-9-10-14-20(19)29(30,31)32/h5-14,21,24H,1,15-17H2,2-4H3,(H,33,39)(H,34,37)/t21-,24+/m1/s1
InChIKey	KQEAANGXRWWCFL-QPPBQGQZSA-N
XLogP	4.58
TPSA	81.75 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 98184230) is (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC(C)(C)C)C2=O.

What is the InChIKey of (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The InChIKey is KQEAANGXRWWCFL-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-5-15-35-22-17-36(21(25(37)34-28(2,3)4)16-18-11-7-6-8-12-18)26(38)23(22)24(33-27(35)39)19-13-9-10-14-20(19)29(30,31)32/h5-14,21,24H,1,15-17H2,2-4H3,(H,33,39)(H,34,37)/t21-,24+/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 540.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 98184230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).