(2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid

C31H36N4O5 — CID 66939741

IUPAC(2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1([C@H](O)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4nccc(=O)n43)cc2)N1C(=O)O
InChIInChI=1S/C31H36N4O5/c1-30(2,3)31(27(37)21-7-5-4-6-8-21)17-15-23(35(31)29(39)40)19-20-9-11-22(12-10-20)33-28(38)24-13-14-25-32-18-16-26(36)34(24)25/h4-12,16,18,23-24,27,37H,13-15,17,19H2,1-3H3,(H,33,38)(H,39,40)/t23-,24-,27+,31-/m0/s1
InChIKeyHDXWNCVGPOZLRU-VLXHMQPOSA-N
MW544.65 g/mol
LogP4.57
Rot. Bonds6

About (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 66939741) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID66939741
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name(2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1([C@H](O)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4nccc(=O)n43)cc2)N1C(=O)O
InChIInChI=1S/C31H36N4O5/c1-30(2,3)31(27(37)21-7-5-4-6-8-21)17-15-23(35(31)29(39)40)19-20-9-11-22(12-10-20)33-28(38)24-13-14-25-32-18-16-26(36)34(24)25/h4-12,16,18,23-24,27,37H,13-15,17,19H2,1-3H3,(H,33,38)(H,39,40)/t23-,24-,27+,31-/m0/s1
InChIKeyHDXWNCVGPOZLRU-VLXHMQPOSA-N
XLogP4.57
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid (CID 66939741) is (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1([C@H](O)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4nccc(=O)n43)cc2)N1C(=O)O.
What is the InChIKey of (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HDXWNCVGPOZLRU-VLXHMQPOSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-30(2,3)31(27(37)21-7-5-4-6-8-21)17-15-23(35(31)29(39)40)19-20-9-11-22(12-10-20)33-28(38)24-13-14-25-32-18-16-26(36)34(24)25/h4-12,16,18,23-24,27,37H,13-15,17,19H2,1-3H3,(H,33,38)(H,39,40)/t23-,24-,27+,31-/m0/s1.
What are the key properties of (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66939741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).